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: Ga-Fe-N (8 entries found)
Displaying 18 entries out of 18 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-162 YCo5 6 36 trigonal R3m [160] -0.064 0.058 AGA search 1.19 1.02 c 0.62 . . . . DFT DOI link
MMD-165 YCo5 1 6 hexagonal P6/mmm [191] -0.107 0.015 confirmed 1.20 1.01 c 2.68 . . . . DFT DOI link
MMD-161 YCo5 6 36 trigonal R32 [155] 0.007 0.129 AGA search 1.15 1.00 c 1.35 . . . . DFT DOI link
MMD-164 YCo5 4 24 hexagonal P-62c [190] 0.006 0.128 AGA search 1.15 1.00 c 1.47 . . . . DFT DOI link
MMD-163 YCo5 4 24 hexagonal P6_322 [182] 0.006 0.128 AGA search 1.15 1.00 c 1.34 . . . . DFT DOI link
MMD-1335 Y2Co7 6 54 trigonal R-3m [166] -0.143 0.004 MP 0.98 0.80 . . . . . . DFT mp-1188333
MMD-1336 Y3Co 4 16 monoclinic P2_1 [4] -0.136 0.002 MP 0.00 0.00 . . . . . . DFT mp-1189329
MMD-1313 Y3Co 4 16 orthorhombic Pnma [62] -0.138 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1105598
MMD-1342 YCo3 6 24 hexagonal P6_3/mmc [194] -0.159 0.001 MP 0.88 0.71 . . . . . . DFT mp-1192425
MMD-1352 Y4Co3 3 21 trigonal P-3 [147] -0.136 0.037 MP 0.02 0.01 . . . . . . DFT mp-1216292
MMD-1371 YCo2 8 24 cubic Fd-3m [227] -0.179 0 (stable) MP 0.62 0.47 <111> . . . -0.01 . DFT mp-1294
MMD-1428 Y3Co2 4 20 orthorhombic Pnnm [58] -0.154 0.011 MP 0.01 0.00 . . . . . . DFT mp-616512
MMD-1408 YCo5 1 6 hexagonal P6/mmm [191] -0.107 0.015 MP 1.20 1.01 c 2.73 . . . . DFT mp-2827
MMD-1438 YCo 4 8 orthorhombic Cmcm [63] -0.184 0.010 MP 0.17 0.10 b 0.19 -0.02 -0.20 . . DFT mp-8053
MMD-1442 YCo 6 12 trigonal R-3m [166] -0.194 0 (stable) MP 0.10 0.05 . . . . . . DFT mp-865373
MMD-1423 Y2Co17 2 38 hexagonal P6_3/mmc [194] -0.094 0 (stable) MP 1.36 1.24 c 0.12 . . . . DFT mp-570718
MMD-1405 YCo3 9 36 trigonal R-3m [166] -0.160 0 (stable) MP 0.90 0.71 c 1.39 . . . . DFT mp-2588
MMD-1424 Y8Co5 4 52 monoclinic P2_1/c [14] -0.161 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-573425
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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