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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnAlCu2 by Materials Project

Cu2MnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Mn–Cu bond lengths are 2.56 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Cu–Al bond lengths are 2.56 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6Al31Cu2 by Materials Project

Mn6Cu2Al31 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.49–2.94 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.49–2.74 Å. In the third Mn site, Mn is bonded in a distorted cuboctahedral geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.44–2.81 Å. In the fourth Mn site, Mn is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Mn–Al bond distances ranging from 2.40–2.53 Å. Cu is bonded in a 12-coordinate geometry to one Cu and eleven Al atoms. The Cu–Cu bond length is 2.68 Å. There are a spread of Cu–Al bond distances ranging from 2.50–2.89 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.07 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and six Al atoms. There are two shorter (2.86 Å) and four longer (3.05 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are two shorter (2.73 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Mn, two equivalent Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.87 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Mn and seven Al atoms. There are one shorter (2.45 Å) and four longer (2.67 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Mn, one Cu, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.95 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and ten Al atoms. There are four shorter (2.75 Å) and one longer (3.00 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are one shorter (2.73 Å) and two longer (2.93 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and six Al atoms. All Al–Al bond lengths are 2.94 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to three Mn and nine Al atoms. There are one shorter (2.74 Å) and one longer (2.95 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Cu and six Al atoms. Both Al–Al bond lengths are 2.78 Å. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Cu, and five Al atoms. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Mn, one Cu, and nine Al atoms. The Al–Al bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAl2Cu by Materials Project

MnCuAl2 is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Mn–Al bond lengths are 2.59 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Cu–Al bond lengths are 2.60 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2AlCu3 by Materials Project

Cu3Mn2Al crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to four equivalent Mn, nine equivalent Cu, and three equivalent Al atoms. There are three shorter (2.95 Å) and one longer (3.00 Å) Mn–Mn bond lengths. There are three shorter (2.83 Å) and six longer (2.84 Å) Mn–Cu bond lengths. All Mn–Al bond lengths are 2.83 Å. Cu is bonded to six equivalent Mn, four equivalent Cu, and two equivalent Al atoms to form CuMn6Al2Cu4 cuboctahedra that share corners with four equivalent AlMn6Cu6 cuboctahedra, corners with fourteen equivalent CuMn6Al2Cu4 cuboctahedra, edges with six equivalent CuMn6Al2Cu4 cuboctahedra, faces with six equivalent AlMn6Cu6 cuboctahedra, and faces with twelve equivalent CuMn6Al2Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.42 Å. Both Cu–Al bond lengths are 2.43 Å. Al is bonded to six equivalent Mn and six equivalent Cu atoms to form distorted AlMn6Cu6 cuboctahedra that share corners with six equivalent AlMn6Cu6 cuboctahedra, corners with twelve equivalent CuMn6Al2Cu4 cuboctahedra, edges with six equivalent AlMn6Cu6 cuboctahedra, and faces with eighteen equivalent CuMn6Al2Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Al2Cu by Materials Project

Mn2CuAl2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two Mn2CuAl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Mn–Mn bond lengths are 2.32 Å. All Mn–Al bond lengths are 2.53 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Cu atoms. All Mn–Cu bond lengths are 2.61 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Cu–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Cu atoms to form a mixture of distorted edge and corner-sharing AlCu4 cuboctahedra. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Mn atoms.

36 MATERIALS SCIENCE↗