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: Fe-Ni-P (9 entries found)
Displaying 23 entries out of 23 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-213 Co2N 2 6 tetragonal P4_2/mnm [136] 0.067 0.067 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-858 Fe 28 28 tetragonal P4_2/mnm [136] 0.172 0.172 MP 2.37 2.28 . . . . . . DFT mp-1194030
MMD-857 Co 28 28 tetragonal P4_2/mnm [136] 0.127 0.127 MP 1.69 1.73 . . . . . . DFT mp-1193227
MMD-1249 Ga3Fe 4 16 tetragonal P4_2/mnm [136] -0.214 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-636368
MMD-1385 Ga3Co 4 16 tetragonal P4_2/mnm [136] -0.243 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-20559
MMD-1674 Zr2N 2 6 tetragonal P4_2/mnm [136] -1.253 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1014265
MMD-1792 Y2Co14B 4 68 tetragonal P4_2/mnm [136] -0.169 0 (stable) MP 1.09 1.00 . . . . . . DFT mp-1200125
MMD-1917 Co11(CN5)2 2 46 tetragonal P4_2/mnm [136] 0.379 . MP 0.10 0.12 . . . . . . DFT mp-1246536
MMD-2152 Y(Fe2Ge)2 2 14 tetragonal P4_2/mnm [136] -0.296 . MP 1.14 0.89 . . . . . . DFT mp-1207910
MMD-2107 Sc(Fe2Si)2 2 14 tetragonal P4_2/mnm [136] -0.493 . MP 0.56 0.51 . . . . . . DFT mp-1104929
MMD-2108 Zr(Fe2P)2 2 14 tetragonal P4_2/mnm [136] -0.712 . MP 0.75 0.71 . . . . . . DFT mp-1105063
MMD-2153 Y2Fe14C 4 68 tetragonal P4_2/mnm [136] -0.084 0 (stable) MP 1.75 1.56 . . . . . . DFT mp-1207957
MMD-2106 Y(Fe2Si)2 2 14 tetragonal P4_2/mnm [136] -0.465 . MP 0.55 0.47 . . . . . . DFT mp-1104575
MMD-2341 Zr(Fe2Si)2 2 14 tetragonal P4_2/mnm [136] -0.513 . MP 0.52 0.48 . . . . . . DFT mp-19792
MMD-2391 Y2Fe14B 4 68 tetragonal P4_2/mnm [136] -0.114 0 (stable) MP 1.80 1.57 . . . . . . DFT mp-5434
MMD-2385 Sc(Fe2P)2 2 14 tetragonal P4_2/mnm [136] -0.711 0 (stable) MP 0.56 0.54 . . . . . . DFT mp-510133
MMD-2933 Mn11(CN5)2 2 46 tetragonal P4_2/mnm [136] 0.071 . MP 1.11 1.28 . . . . . . DFT mp-1245334
MMD-3136 Y(Ni2As)2 2 14 tetragonal P4_2/mnm [136] -0.614 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1104069
MMD-3138 Sc(Ni2As)2 2 14 tetragonal P4_2/mnm [136] -0.565 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1104526
MMD-3139 Zr(Ni2As)2 2 14 tetragonal P4_2/mnm [136] -0.532 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1104853
MMD-3135 Y(Ni2P)2 2 14 tetragonal P4_2/mnm [136] -0.831 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1104054
MMD-3430 Zr(Ni2P)2 2 14 tetragonal P4_2/mnm [136] -0.812 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-505598
MMD-3575 CrN2 2 6 tetragonal P4_2/mnm [136] 0.272 0.626 MP 0.01 0.01 . . . . . . DFT mp-1014366
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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