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TiPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ti–Pd bond lengths are 2.75 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
TiPd is beta-prime cadmium gold structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to eight equivalent Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.72–2.99 Å. Pd is bonded in a 12-coordinate geometry to eight equivalent Ti and four equivalent Pd atoms. There are two shorter (2.81 Å) and two longer (2.94 Å) Pd–Pd bond lengths.
TiPd is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to eight equivalent Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.74–2.89 Å. Pd is bonded in a 12-coordinate geometry to eight equivalent Ti atoms.
Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here, in this work, we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd 0.22 Bi 0.88 and Ti 0.5 Pd 1.5 Sb, which display paramagnetic and diamagnetic behaviour, respectively. Our results indicate that SCIGEN provides a scalable path for generating quantum materials guided by lattice geometry.