Database statistics:

A total of 3,826 entries, including 300+ Fe-based rare-earth-free magnets discovered through our adaptive genetic algorithm (AGA) searches, are registered in our database. Data statistics are summarized here.

Phase diagrams:

Binary phases: Fe-N (38 entries), Fe-S (45 entries), Fe-Si (47 entries), Co-N (183 entries), Zr-Co (42 entries), among others.
Ternary phases: Fe-Co-N (272 entries), Fe-Co-S (34 entries), Zr-Co-B (50 entries), Zr-Co-C (55 entries), Zr-Co-N (79 entries), among others.

Benchmark test:

Benchmark results are summarized here, where we compare theoretical and experimental values.
random selection: Cr-Fe (8 entries found)
Displaying 22 entries out of 22 entries found.
Crystallographic data Sstructural stability [Footnotes] Magnetic properties [Footnotes, magnetic units] Methods References
Materials ID Formula Formula units per cell Atomic sites per cell Crystal system Space group [Number] Formation energy (eV/atom) Energy relative to convex hull (eV/atom) Structure search Averaged magnetic moment (μB/atom) Magnetic polarization, Js (T) Magnetic easy axis Magnetic anisotropy constants:
Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3)		 Curie temperature, TC (K) Methods References
MMD-905 MnGe 4 8 cubic P2_13 [198] -0.102 0 (stable) MP 1.00 0.86 . . . . . . DFT mp-1078464
MMD-955 MnSi 4 8 cubic P2_13 [198] -0.455 0 (stable) MP 0.49 0.49 <111> . . . -0.03 . DFT mp-1431
MMD-1192 FeGe 4 8 cubic P2_13 [198] -0.091 0.031 MP 0.53 0.48 <111> . . . -0.00 . DFT mp-21255
MMD-1275 FeSi 4 8 cubic P2_13 [198] -0.511 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-871
MMD-1306 CoGe 4 8 cubic P2_13 [198] -0.187 0.014 MP 0.00 0.00 . . . . . . DFT mp-10692
MMD-1437 CoSi 4 8 cubic P2_13 [198] -0.610 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-7577
MMD-1469 SiNi 4 8 cubic P2_13 [198] -0.400 0.093 MP 0.00 0.00 . . . . . . DFT mp-1095177
MMD-1867 CoPS 4 12 cubic P2_13 [198] -0.569 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1226003
MMD-1869 CoPSe 4 12 cubic P2_13 [198] -0.438 . MP 0.00 0.00 . . . . . . DFT mp-1226014
MMD-1870 CoSeS 4 12 cubic P2_13 [198] -0.308 . MP 0.30 0.23 . . . . . . DFT mp-1226030
MMD-1871 CoAsSe 4 12 cubic P2_13 [198] -0.352 . MP 0.00 0.00 . . . . . . DFT mp-1226036
MMD-1949 CoAsS 4 12 cubic P2_13 [198] -0.444 . MP 0.00 0.00 . . . . . . DFT mp-16363
MMD-2508 Mn3SiNi 4 20 cubic P2_13 [198] -0.200 . MP 0.74 0.77 a . . . 0.01 . DFT mp-1210618
MMD-2512 Fe3SiNi 4 20 cubic P2_13 [198] -0.259 . MP 1.40 1.43 <111> . . . -0.02 . DFT mp-1212682
MMD-3117 NiAsSe 4 12 cubic P2_13 [198] -0.286 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-10846
MMD-3262 NiSeS 4 12 cubic P2_13 [198] -0.223 . MP 0.00 0.00 . . . . . . DFT mp-1219948
MMD-3415 NiAsS 4 12 cubic P2_13 [198] -0.329 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-3830
MMD-3431 NiPS 4 12 cubic P2_13 [198] -0.368 . MP 0.00 0.00 . . . . . . DFT mp-505820
MMD-3546 FeNiMo3N 4 24 cubic P2_13 [198] -0.216 . MP 0.36 0.34 <111> . . . -0.06 . DFT mp-1225097
MMD-3634 CrN2 8 24 cubic P2_13 [198] 0.101 0.454 MP 0.00 0.00 . . . . . . DFT mp-1096919
MMD-3695 CrGe 4 8 cubic P2_13 [198] 0.012 0.093 MP 0.47 0.40 . . . . . . DFT mp-20861
MMD-3729 CrSi 4 8 cubic P2_13 [198] -0.297 0.068 MP 0.18 0.17 . . . . . . DFT mp-7576
Footnotes:
  1. Formation energy:
    We perform DFT calculations to calculate the total enegies of all the structures. The formation energy is computed with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary (theoretical lower limit) in a compositional phase diagram. Metastable compounds lie above the hull, and the energy relative to the hull (distance to the hull) is a useful quantity to examine the metastability of a new compound. The lower the formation energy above the convex hull, the more likely it is for the material to exist.
  2. Magnetic anisotropy constants:
    Magnetic anisotropy constant, Ka-c, is defined as Ka-c = Ea-Ec, where Ea and Ec are the total energies per volume for the magnetization oriented along the crystallographic a and c axes, respectively. Similarly, Kb-c and Kb-a are defined as Kb-c = Eb-Ec and Kb-a = Eb-Ea, respectively. For cubic crystal systems, magnetic anisotropy constant is calculated as Kd-a = Ed-Ea, where Ed is the total energy per volume for the magnetization oriented along the body-diagonal direction of the unit cell.
Collaborative PIs:
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