MnAs CIF for NEMAD Tc calibration benchmark (exp Tc=318K)

Fe2B CIF for NEMAD Tc calibration benchmark (exp Tc=1015K)

FePt L10 CIF for NEMAD Tc calibration benchmark (exp Tc=750K)

MnAl tau-phase (L10) CIF for NEMAD Tc calibration benchmark (exp Tc=650K)

MnBi CIF for NEMAD Tc calibration benchmark (exp Tc=630K)

SmCo5 CIF for NEMAD Tc calibration benchmark (exp Tc=1020K)

Interactive phase diagram generated from the GGen database

Phonon dispersion (supercell [3, 2, 2]); freq range [0.2668, 26.0664] THz

Crystal structure for FePt generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.049A, selected from 3 candidates.

Phase diagram of MnAlGe; eabovehull: 0.648383 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -33.7246 eV; energy change = -1.5063 eV; symmetry: P4/nmm → P4/nmm

Cu2Sb-type KMnP. P4/nmm #129, Z=2, 6 atoms. a=4.140 Å, c=6.990 Å, c/a=1.688. Magnetic order TBD. Novel pnictide candidate. K at 2a, Mn at 2c (z≈0.30), P at 2b.

Cu2Sb-type MgMnGe. P4/nmm #129, Z=2, 6 atoms. a=4.120 Å, c=6.880 Å, c/a=1.670. Antiferromagnetic, TN≈480K. Large local Mn moments. Mg at 2a, Mn at 2c (z≈0.28), Ge at 2b.

Cu2Sb-type MnAlGe. P4/nmm #129, Z=2, 6 atoms. a=3.915 Å, c=5.840 Å, c/a=1.492. Ferromagnetic, Tc≈505K, ~1.5 μB/Mn. Strong uniaxial anisotropy. Mn at 2a, Al at 2c (z≈0.25), Ge at 2b.

Cu2Sb-type (anti-type) Mn2Sb. P4/nmm #129, Z=2, 6 atoms. a=4.074 Å, c=6.570 Å, c/a=1.613. ICSD 103470. Ferrimagnetic, Tc≈550K. Mn(I) at 2a, Mn(II) at 2c (z≈0.280), Sb at 2b.

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -586.0588 eV; energy change = 0.0000 eV; symmetry: P-6m2 → P-6m2

Supercell 3x3x3 of MoS2 (Space group: P-6m2, 324 symmetry operations)

MoS2 (best of 5 space groups, final: P-6m2 #187, optimized: 400 steps, cell relaxed, symmetry refined)

BaCaCuSrO (best of 5 space groups, final: Amm2 #38, optimized: 400 steps, cell relaxed, symmetry refined)

GPSK-300 Phase 1 Th2Ni17 centroid reference structure. P6₃/mmc, a=8.47Å, c=8.24Å, 38 atoms. Generated from ICSD calibration dataset centroid statistics. CN 20 discriminating case for ALIGNN bias test.