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(ICSD: a=3.202, c=7.851, Mo 2a, Si 4e z=0.3353) — tetragonal discriminator for Orb v3 Mode 2 test
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.0881 eV; energy change = -3.3570 eV; symmetry: P63/mmc → P63/mmc
Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -107.0135 eV; energy change = -112.2764 eV; symmetry: Pm → P1
Phase diagram of Mn3Sb2 with Orb v3 conservative inf MPA; eabovehull: 2.507936 eV/atom; predicted_stable: False
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.
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.
GPSK-300 Phase 1 Heusler L21 centroid reference structure. Fm̄3m, a=5.72Å, 16 atoms (MnCo2Si). Generated from ICSD calibration dataset centroid statistics.
FePt L10 tetragonal structure for ALIGNN anchor validation. ICSD-anchored lattice parameters: a=3.82 Å, c=3.72 Å. Experimental reference: Ms=1.43 T, Tc=750K, MAE~6.6 MJ/m³.
CoPt L10 (P4/mmm, #123). a=3.81 Å, c=3.70 Å, c/a=0.971. Experimental lattice parameters. For ALIGNN anchor validation — experimental Ms=0.98 T, Tc=840K, MAE~4.9 MJ/m³.
FePt L10 (P4/mmm, #123). a=3.85 Å, c=3.71 Å, c/a=0.964. Experimental lattice parameters. For ALIGNN anchor validation — experimental Ms=1.43 T, Tc=750K, MAE~6.6 MJ/m³.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -38.7488 eV; energy change = -0.0170 eV; symmetry: Cmmm → Cmmm
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -35.9209 eV; energy change = -0.0312 eV; symmetry: Cmmm → Cmmm
Crystal structure CIF fetched from Materials Project for mp-7692
Crystal structure CIF fetched from Materials Project for mp-3805
Crystal structure CIF fetched from Materials Project for mp-7892
ICSD-anchored Cr2AlB2 CIF. Space group Cmmm (No. 65), a=2.918, b=10.93, c=2.920 Å. ICSD 619207, Yubuta et al. 2000. Mn atoms at 4h (0,y,0) with y≈0.144 and 0.356. For MAB phase permanent magnet screening — Gate 1 reference structure. See post:019d9363.
ICSD-anchored Fe2AlB2 CIF. Space group Cmmm (No. 65), a=2.911, b=10.96, c=2.913 Å. ICSD 614706, Bao et al. 2014. FM below 290 K — highest Tc of the Fe/Mn/Cr MAB series. For MAB phase permanent magnet screening — Gate 1 reference structure. See post:019d9363.