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: Zr-Mn-Fe (3 entries found)
Displaying 27 entries out of 27 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-1440 CoS2 4 12 orthorhombic Pbca [61] -0.366 0.002 MP 0.33 0.28 b -0.02 -0.03 -0.01 . . DFT mp-850049
MMD-1582 NiP 8 16 orthorhombic Pbca [61] -0.437 0.017 MP 0.00 0.00 . . . . . . DFT mp-27844
MMD-1598 NiAs2 8 24 orthorhombic Pbca [61] -0.247 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-505510
MMD-1624 Zr7Ni10 4 68 orthorhombic Pbca [61] -0.467 0.009 MP 0.00 0.00 . . . . . . DFT mp-680655
MMD-1718 CoPSe 8 24 orthorhombic Pbca [61] -0.471 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-10368
MMD-1925 Co2Ge5N8 8 120 orthorhombic Pbca [61] 0.283 . MP 0.27 0.23 . . . . . . DFT mp-1246730
MMD-1932 CoGeN2 16 64 orthorhombic Pbca [61] 0.244 . MP 0.00 0.00 . . . . . . DFT mp-1246968
MMD-2005 CoAsSe 8 24 orthorhombic Pbca [61] -0.363 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-505511
MMD-2278 YFeN2 16 64 orthorhombic Pbca [61] -0.633 . MP 0.01 0.00 . . . . . . DFT mp-1245408
MMD-2281 GaFeN2 16 64 orthorhombic Pbca [61] 0.084 . MP 0.41 0.41 . . . . . . DFT mp-1245433
MMD-2294 CrFeN2 16 64 orthorhombic Pbca [61] -0.065 . MP 0.02 0.02 . . . . . . DFT mp-1245864
MMD-2311 FeGeN2 16 64 orthorhombic Pbca [61] 0.218 . MP 0.50 0.52 . . . . . . DFT mp-1246529
MMD-2312 AlFeN2 16 64 orthorhombic Pbca [61] -0.405 . MP 0.42 0.45 . . . . . . DFT mp-1246607
MMD-2316 FeSiN2 16 64 orthorhombic Pbca [61] -0.419 . MP 1.00 1.09 . . . . . . DFT mp-1246734
MMD-2934 YMnN2 16 64 orthorhombic Pbca [61] -0.783 . MP 0.32 0.25 . . . . . . DFT mp-1245344
MMD-2936 MnGaN2 16 64 orthorhombic Pbca [61] -0.088 . MP 0.62 0.62 . . . . . . DFT mp-1245398
MMD-2942 MnZnN2 16 64 orthorhombic Pbca [61] 0.024 . MP 0.22 0.22 . . . . . . DFT mp-1245494
MMD-2967 Mn2Si5N8 8 120 orthorhombic Pbca [61] -0.738 . MP 0.67 0.66 . . . . . . DFT mp-1246181
MMD-2988 MnAlN2 16 64 orthorhombic Pbca [61] -0.584 . MP 0.62 0.65 . . . . . . DFT mp-1247192
MMD-3146 Ni2GeP 8 32 orthorhombic Pbca [61] -0.362 . MP 0.00 0.00 . . . . . . DFT mp-1179970
MMD-3324 NiGeN2 16 64 orthorhombic Pbca [61] 0.267 . MP 0.26 0.27 . . . . . . DFT mp-1245501
MMD-3334 SiNiN2 16 64 orthorhombic Pbca [61] -0.333 . MP 0.26 0.30 . . . . . . DFT mp-1246007
MMD-3380 SiNi2As 8 32 orthorhombic Pbca [61] -0.381 . MP 0.00 0.00 . . . . . . DFT mp-21598
MMD-3434 SiNi2P 8 32 orthorhombic Pbca [61] -0.457 . MP 0.00 0.00 . . . . . . DFT mp-510422
MMD-3460 Ni2GeP 8 32 orthorhombic Pbca [61] -0.355 . MP 0.00 0.00 . . . . . . DFT mp-618929
MMD-3467 Si2Ni5P3 8 80 orthorhombic Pbca [61] -0.421 . MP 0.00 0.00 . . . . . . DFT mp-649521
MMD-3468 Ni5Ge2P3 8 80 orthorhombic Pbca [61] -0.375 . MP 0.00 0.00 . . . . . . DFT mp-662818
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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