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: Al-V-Ni (5 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-1331 ZnCo3 2 8 tetragonal I4/mmm [139] 0.053 0.078 MP 1.14 1.16 c 0.21 . . . . DFT mp-1187951
MMD-1332 ZnCo 1 2 hexagonal P-6m2 [187] 0.041 0.091 MP 0.70 0.66 ab plane -0.60 . . . . DFT mp-1187978
MMD-1333 Zn3Co 2 8 hexagonal P6_3/mmc [194] -0.035 0.039 MP 0.00 0.00 . . . . . . DFT mp-1187993
MMD-1341 Zn11Co2 4 52 cubic I-43m [217] -0.084 0 (stable) MP 0.03 0.02 . . . . . . DFT mp-1192361
MMD-1347 Zn17Co3 3 60 hexagonal P6_2 [171] -0.074 0.010 MP 0.05 0.04 . . . . . . DFT mp-1207538
MMD-1350 ZnCo2 1 3 trigonal P-3m1 [164] 0.024 0.058 MP 1.02 1.00 c 1.49 . . . . DFT mp-1215431
MMD-1351 Zn53Co7 1 60 monoclinic P2 [3] -0.077 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1215897
MMD-1413 Zn13Co 2 28 monoclinic C2/m [12] -0.054 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-30568
MMD-1447 ZnCo3 4 16 cubic Fm-3m [225] 0.059 0.084 MP 1.14 1.15 <111> . . . -0.00 . DFT mp-971744
MMD-1448 Zn3Co 2 8 tetragonal I4/mmm [139] -0.027 0.048 MP 0.22 0.20 ab plane -1.72 . . . . DFT mp-971948
MMD-1450 Zn3Co 1 4 cubic Pm-3m [221] -0.038 0.037 MP 0.09 0.08 a . . . 0.00 . DFT mp-981215
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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