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: Y-Mn-Si (3 entries found)
Displaying 11 entries out of 11 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-1061 GaFe3 2 8 hexagonal P6_3/mmc [194] -0.112 0.015 MP 1.65 1.59 ab plane -1.60 . . . . DFT mp-1078766
MMD-1127 GaFe2 1 3 trigonal P-3m1 [164] 0.096 0.237 MP 1.59 1.44 c 3.78 . . . . DFT mp-1224826
MMD-1129 GaFe2 4 12 orthorhombic Fmmm [69] 0.002 0.144 MP 1.51 1.39 c 1.04 0.43 -0.61 . . DFT mp-1224880
MMD-1130 GaFe4 4 20 orthorhombic Fmmm [69] 0.011 0.112 MP 1.81 1.74 c 0.61 0.40 -0.21 . . DFT mp-1224889
MMD-1131 GaFe3 2 8 orthorhombic Cmmm [65] 0.004 0.131 MP 1.72 1.61 c 0.79 0.48 -0.31 . . DFT mp-1224892
MMD-1132 GaFe 1 2 hexagonal P-6m2 [187] -0.046 0.125 MP 1.02 0.90 c 4.55 . . . . DFT mp-1224926
MMD-1175 GaFe3 1 4 cubic Pm-3m [221] -0.127 0 (stable) MP 1.74 1.66 a . . . 0.00 . DFT mp-19870
MMD-1225 Ga4Fe3 6 42 monoclinic C2/m [12] -0.163 0.020 MP 0.79 0.67 . . . . . . DFT mp-540538
MMD-1240 Ga5Fe6 4 44 monoclinic C2/m [12] -0.133 0.029 MP 1.11 0.98 b -0.37 -0.84 -0.46 . . DFT mp-570920
MMD-1249 Ga3Fe 4 16 tetragonal P4_2/mnm [136] -0.214 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-636368
MMD-1255 GaFe3 4 16 cubic Fm-3m [225] -0.088 0.039 MP 1.58 1.52 <111> . . . -0.00 . DFT mp-672661
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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