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-N (6 entries found)
Displaying 8 entries out of 8 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-1295 CoNi 1 2 cubic Pm-3m [221] 0.156 0.172 MP 1.18 1.24 a . . . 0.00 . DFT mp-1006883
MMD-1298 Co3Ni 1 4 cubic Pm-3m [221] -0.001 0.023 MP 1.42 1.53 a . . . 0.00 . DFT mp-1008349
MMD-1323 CoNi3 1 4 cubic Pm-3m [221] 0.012 0.021 MP 0.93 1.00 <111> . . . -0.00 . DFT mp-1183751
MMD-1325 CoNi3 2 8 hexagonal P6_3/mmc [194] 0.014 0.023 MP 0.95 1.01 c 0.92 . . . . DFT mp-1183785
MMD-1326 Co3Ni 2 8 hexagonal P6_3/mmc [194] -0.025 0 (stable) MP 1.41 1.52 ab plane -0.00 . . . . DFT mp-1183837
MMD-1359 CoNi 2 4 orthorhombic Cmmm [65] 0.105 0.122 MP 1.19 1.28 c 2.81 5.57 2.77 . . DFT mp-1226063
MMD-1360 CoNi 3 6 trigonal R-3m [166] 0.006 0.023 MP 1.17 1.26 c 1.21 . . . . DFT mp-1226076
MMD-1367 Co3Ni 1 4 hexagonal P-6m2 [187] -0.003 0.022 MP 1.41 1.49 c 0.24 . . . . DFT mp-1226559
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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