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: Mn-V-Si (4 entries found)
Displaying 23 entries out of 23 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-138 Co6N 3 21 trigonal R-3 [148] 0.078 0.078 AGA search 1.20 1.37 ab plane -0.29 . . . . DFT DOI link
MMD-500 ZrCo9 6 60 trigonal R-3 [148] -0.060 0.054 AGA search 1.30 1.28 c 0.30 . . . . DFT MS
MMD-521 ZrCo9 6 60 trigonal R-3 [148] -0.060 0.054 AGA search 1.30 1.28 c 0.30 . . . . DFT MS
MMD-1601 Ti3Ni4 6 42 trigonal R-3 [148] -0.417 0.010 MP 0.00 0.00 . . . . . . DFT mp-567653
MMD-1832 Zr3CoSe6 3 30 trigonal R-3 [148] -1.153 . MP 0.17 0.09 . . . . . . DFT mp-1215665
MMD-1852 Ti3CoS6 3 30 trigonal R-3 [148] -1.210 . MP 0.11 0.08 . . . . . . DFT mp-1217185
MMD-1982 Co2(GeS)3 12 96 trigonal R-3 [148] -0.430 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2956
MMD-2012 Co2(GeSe)3 12 96 trigonal R-3 [148] -0.354 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-5094
MMD-2104 Fe(Mo3S4)2 3 45 trigonal R-3 [148] -0.593 . MP 0.24 0.15 . . . . . . DFT mp-1103998
MMD-2105 Fe(Mo3Se4)2 3 45 trigonal R-3 [148] -0.401 . MP 0.24 0.14 . . . . . . DFT mp-1104529
MMD-2201 V3FeS6 3 30 trigonal R-3 [148] -0.834 . MP 0.01 0.01 . . . . . . DFT mp-1216499
MMD-2214 Ti3FeS6 3 30 trigonal R-3 [148] -1.209 . MP 0.00 0.00 . . . . . . DFT mp-1217178
MMD-2239 FeCu3S8 3 36 trigonal R-3 [148] -0.197 . MP 0.00 0.00 . . . . . . DFT mp-1224980
MMD-2367 FePSe3 6 30 trigonal R-3 [148] -0.111 . MP 0.78 0.36 . . . . . . DFT mp-2928
MMD-2619 FeCo3S8 3 36 trigonal R-3 [148] -0.401 . MP 0.25 0.21 . . . . . . DFT mp-1224978
MMD-2821 Mn(Mo3Se4)2 3 45 trigonal R-3 [148] -0.457 . MP 0.29 0.17 . . . . . . DFT mp-1105059
MMD-3045 Mn8Zn14Ga27 3 147 trigonal R-3 [148] -0.095 . MP 0.06 0.04 . . . . . . DFT mp-580480
MMD-3069 MnPSe3 6 30 trigonal R-3 [148] -0.256 0 (stable) MP 0.99 0.43 . . . . . . DFT mp-8695
MMD-3295 CuNi3S8 3 36 trigonal R-3 [148] -0.213 . MP 0.00 0.00 . . . . . . DFT mp-1225702
MMD-3362 Ti3NiS6 3 30 trigonal R-3 [148] -1.212 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-13993
MMD-3472 V3NiS6 3 30 trigonal R-3 [148] -0.810 . MP 0.15 0.11 . . . . . . DFT mp-676058
MMD-3705 Cr2Se3 6 30 trigonal R-3 [148] -0.536 0 (stable) MP 1.20 0.68 . . . . . . DFT mp-2832
MMD-3715 Cr2S3 6 30 trigonal R-3 [148] -0.696 0.018 MP 1.00 0.69 . . . . . . DFT mp-555569
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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