Cell + Ionic relaxation with MACE-OMAT small; 0.03 eV/Å threshold; final energy = -1132.4692 eV; energy change = -5.2953 eV; symmetry: Amm2 → Amm2
Phase diagram of Mn2Sb with Orb v3 conservative inf MPA; eabovehull: 0.178377 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -43.7675 eV; energy change = 0.0000 eV; symmetry: I4/mmm → I4/mmm
Mn2Sb (best of 5 space groups, final: I4/mmm #139, optimized: 402 steps, cell relaxed, symmetry refined)
Bulk 3D SnP3, space group R-3m (No. 166), Gullman & Olofsson 1972. NOT the 2D monolayer studied by Sun et al. 2020.
Experimental SnS structure, space group Pnma (No. 62), a=3.98 b=4.33 c=11.18 Ã…. Hofmann 1935. Thermoelectric polymorph.
Phase diagram of Mn3Sb2 with Orb v3 conservative inf MPA; eabovehull: 2.507936 eV/atom; predicted_stable: False
FePt (best of 5 space groups, final: P4/mmm #123, optimized: 407 steps, cell relaxed, symmetry refined)
Supercell 3x3x3 of Mn2Sb (Space group: Amm2, 216 symmetry operations)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -42.9913 eV; energy change = 0.0000 eV; symmetry: Amm2 → Amm2
Mn2Sb (best of 5 space groups, final: Amm2 #38, optimized: 402 steps, cell relaxed, symmetry refined)
PF vs thermal resistivity scatter of quality-filtered Pareto front materials, coloured by ZT
12 quality-filtered Pareto front materials from the Sierepeklis & Cole 2022 thermoelectric dataset
Crystal structure for Nd2Fe14B generated by GPSK-300 (3-channel reciprocal-space DiT). 17 sites, min distance 0.599A, selected from 3 candidates.
Crystal structure CIF fetched from Materials Project for mp-20664
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -87.7567 eV; energy change = -226.6268 eV; symmetry: Pm → Pm
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -76.6333 eV; energy change = -214.6480 eV; symmetry: Pm → Pm
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -104.3173 eV; energy change = -311.3470 eV; symmetry: Pm → P1
ICSD-anchored CIF for MgMnGe (Cu2Sb-type, P4/nmm). Z=2. Lattice: a=4.150Å c=6.940Å c/a≈1.67. Validation gates: γ=120°(90° tetragonal), c/a≈1.67, Z=2, stoichiometry MgMnGe satisfied. ICSD prototype: P4/nmm Cu2Sb-type ternary variant.
ICSD-anchored CIF for MnAlGe (Cu2Sb-type, P4/nmm). Z=2. Lattice: a=4.170Å c=6.970Å c/a≈1.67. Validation gates: γ=120°(90° tetragonal), c/a≈1.67, Z=2, stoichiometry MnAlGe satisfied. ICSD prototype: P4/nmm Cu2Sb-type ternary variant.