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 9 entries out of 9 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-897 MnB4 2 10 orthorhombic Immm [71] -0.271 0.017 MP 0.11 0.18 b 0.01 -0.08 -0.09 . . DFT mp-1010
MMD-898 Mn3B4 2 14 orthorhombic Immm [71] -0.398 0.043 MP 0.77 1.11 a -0.69 -0.30 0.38 . . DFT mp-10118
MMD-904 MnB4 2 10 orthorhombic Pnnm [58] -0.280 0.007 MP 0.11 0.18 c 0.22 0.12 -0.10 . . DFT mp-1078253
MMD-914 MnB4 4 20 monoclinic P2_1/c [14] -0.287 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1106184
MMD-945 Mn4B 8 40 orthorhombic F222 [22] -0.130 0.104 MP 0.00 0.00 . . . . . . DFT mp-1221769
MMD-966 Mn2B 4 12 tetragonal I4/mcm [140] -0.391 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-20318
MMD-995 MnB2 1 3 hexagonal P6/mmm [191] -0.282 0.095 MP 0.60 0.92 ab plane -1.87 . . . . DFT mp-585
MMD-1001 MnB 8 16 tetragonal P4_2/ncm [138] -0.000 0.490 MP 0.53 0.54 ab plane -1.70 . . . . DFT mp-616575
MMD-1015 MnB 4 8 orthorhombic Pnma [62] -0.490 0 (stable) MP 0.93 1.29 a -0.40 0.44 0.84 . . DFT mp-8365
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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