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: Fe-Ni-B (15 entries found)
Displaying 12 entries out of 12 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-956 MnS2 4 12 cubic Pa-3 [205] -0.097 0.471 MP 0.38 0.24 . . . . . . DFT mp-1455
MMD-972 MnSe2 4 12 cubic Pa-3 [205] -0.298 0 (stable) MP 1.03 0.62 a . . . 0.04 . DFT mp-21321
MMD-1074 FeSe2 4 12 cubic Pa-3 [205] -0.327 0.029 MP 0.00 0.00 . . . . . . DFT mp-1103177
MMD-1202 FeS2 4 12 cubic Pa-3 [205] -0.519 0.009 MP 0.00 0.00 . . . . . . DFT mp-226
MMD-1369 CoPt2 4 12 cubic Pa-3 [205] 0.535 0.598 MP 0.97 0.69 . . . . . . DFT mp-1245822
MMD-1386 CoS2 4 12 cubic Pa-3 [205] -0.368 0 (stable) MP 0.33 0.28 <111> . . . -0.07 . DFT mp-2070
MMD-1395 CoSe2 4 12 cubic Pa-3 [205] -0.277 0.017 MP 0.26 0.18 <111> . . . -0.45 . DFT mp-22309
MMD-1562 NiSe2 4 12 cubic Pa-3 [205] -0.231 0.008 MP 0.00 0.00 . . . . . . DFT mp-20901
MMD-1568 NiAs2 4 12 cubic Pa-3 [205] -0.234 0.013 MP 0.00 0.00 . . . . . . DFT mp-21873
MMD-1570 NiP2 4 12 cubic Pa-3 [205] -0.388 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-22619
MMD-1571 NiS2 4 12 cubic Pa-3 [205] -0.245 0.053 MP 0.00 0.00 . . . . . . DFT mp-2282
MMD-3586 CrN2 4 12 cubic Pa-3 [205] 0.068 0.422 MP 0.74 0.96 . . . . . . DFT mp-1014993
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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