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-Se (13 entries found)
Displaying 24 entries out of 24 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-1 Fe 2 2 cubic Im-3m [229] 0.000 0 (stable) bcc Fe 2.23 2.18 a 0.00 0.00 0.00 0.01 953.2 DFT mp-13
MMD-835 Ni 2 2 cubic Im-3m [229] 0.104 0.104 MP 0.56 0.60 . . . . . . DFT mp-1008728
MMD-840 Mn 2 2 cubic Im-3m [229] 0.150 0.150 MP 0.85 0.91 . . . . . . DFT mp-1055908
MMD-846 Sc 2 2 cubic Im-3m [229] 0.101 0.101 MP 0.01 0.00 . . . . . . DFT mp-10641
MMD-860 Mo 2 2 cubic Im-3m [229] 0.000 0 (stable) bulk Mo 0.00 0.00 . . . . . . DFT mp-129
MMD-863 V 2 2 cubic Im-3m [229] 0.000 0 (stable) bulk V 0.00 0.00 . . . . . . DFT mp-146
MMD-869 Zr 2 2 cubic Im-3m [229] 0.084 0.084 MP 0.00 0.00 . . . . . . DFT mp-41
MMD-877 Ti 2 2 cubic Im-3m [229] 0.104 0.104 MP 0.01 0.00 . . . . . . DFT mp-73
MMD-878 Nb 2 2 cubic Im-3m [229] 0.000 0 (stable) bulk Nb 0.00 0.00 . . . . . . DFT mp-75
MMD-886 Cr 2 2 cubic Im-3m [229] 0.000 0 (stable) bulk Cr 0.00 0.00 . . . . . . DFT mp-90
MMD-889 Cu 2 2 cubic Im-3m [229] 0.037 0.037 MP 0.00 0.00 . . . . . . DFT mp-998890
MMD-903 MnGa4 2 10 cubic Im-3m [229] -0.155 0 (stable) MP 0.13 0.09 <111> . . . -0.02 . DFT mp-1069288
MMD-1068 Fe7Co 2 16 cubic Im-3m [229] -0.025 0 (stable) MP 2.31 2.30 a . . . 0.01 . DFT mp-1080603
MMD-1551 Ga7Ni3 4 40 cubic Im-3m [229] -0.311 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-16852
MMD-1816 Al3Co3Si4 4 40 cubic Im-3m [229] -0.455 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1214851
MMD-1954 Zr4Co7Ge6 2 34 cubic Im-3m [229] -0.604 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-18135
MMD-2110 Y4Ga12Fe 2 34 cubic Im-3m [229] -0.532 . MP 0.06 0.04 . . . . . . DFT mp-1106026
MMD-2363 Y3(Fe31B7)2 2 158 cubic Im-3m [229] 0.077 . MP 1.77 1.83 . . . . . . DFT mp-28618
MMD-3159 Y3(GaNi3)2 4 44 cubic Im-3m [229] -0.542 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1191954
MMD-3193 Y3(SiNi3)2 4 44 cubic Im-3m [229] -0.653 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1207795
MMD-3418 Y3(AlNi3)2 4 44 cubic Im-3m [229] -0.559 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-4577
MMD-3453 Y11(Ni10C)6 2 154 cubic Im-3m [229] -0.274 . MP 0.03 0.03 . . . . . . DFT mp-570148
MMD-3603 CrN2 48 144 cubic Im-3m [229] 0.286 0.639 MP 0.00 0.00 . . . . . . DFT mp-1016078
MMD-3608 CrGa4 2 10 cubic Im-3m [229] -0.142 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1070544
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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