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-Cr-N (6 entries found)
Displaying 10 entries out of 10 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-701 Ni8N 4 36 cubic Fm-3m [225] 0.068 0.045 AGA search 0.30 0.34 . . . . . . DFT MS
MMD-702 Ni8N 2 18 tetragonal I4/mmm [139] 0.114 0.091 AGA search 0.21 0.24 ab plane -0.53 . . . . DFT MS
MMD-1455 NiN 1 2 cubic Pm-3m [221] 1.135 1.101 MP 0.00 0.00 . . . . . . DFT mp-1009483
MMD-1468 Ni4N 1 5 cubic Pm-3m [221] 0.108 0.067 MP 0.31 0.35 <111> . . . -0.01 . DFT mp-1094090
MMD-1466 Ni4N3 1 7 cubic Pm-3m [221] 0.423 0.384 MP 0.00 0.00 . . . . . . DFT mp-1094084
MMD-1456 NiN 4 8 cubic Fm-3m [225] 0.632 0.598 MP 0.00 0.00 . . . . . . DFT mp-1009488
MMD-1558 Ni3N 2 8 hexagonal P6_322 [182] 0.052 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2033
MMD-1561 Ni4N 1 5 cubic Pm-3m [221] 2.073 2.032 MP 1.01 0.77 a . . . 0.01 . DFT mp-20839
MMD-1538 NiN 4 8 cubic F-43m [216] 0.440 0.405 MP 0.00 0.00 . . . . . . DFT mp-13116
MMD-1649 NiN 2 4 hexagonal P6_3mc [186] 0.461 0.427 MP 0.00 0.00 . . . . . . DFT mp-973933
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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