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: Mn-Si-Ni (12 entries found)
Displaying 13 entries out of 13 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-3566 CrSe2 1 3 trigonal P-3m1 [164] -0.467 0 (stable) MP 0.74 0.41 . . . . . . DFT mp-1009581
MMD-3607 CrSe2 2 6 monoclinic C2/m [12] -0.453 0.014 MP 0.73 0.21 . . . . . . DFT mp-1061769
MMD-3654 Cr5Se8 2 26 monoclinic C2/m [12] -0.533 0 (stable) MP 1.08 0.61 . . . . . . DFT mp-1104327
MMD-3663 Cr2Se3 4 20 trigonal P-31c [163] -0.535 0.001 MP 1.20 0.68 . . . . . . DFT mp-1189023
MMD-3676 Cr2Se3 4 20 triclinic P-1 [2] -0.532 0.004 MP 1.20 0.69 . . . . . . DFT mp-1226371
MMD-3678 Cr2Se3 4 20 triclinic P-1 [2] -0.529 0.006 MP 1.20 0.68 . . . . . . DFT mp-1226456
MMD-3699 CrSe 2 4 hexagonal P6_3/mmc [194] -0.301 0.145 MP 1.94 1.17 . . . . . . DFT mp-2189
MMD-3704 Cr3Se4 2 14 monoclinic C2/m [12] -0.504 0.006 MP 1.43 0.83 . . . . . . DFT mp-27840
MMD-3705 Cr2Se3 6 30 trigonal R-3 [148] -0.536 0 (stable) MP 1.20 0.68 . . . . . . DFT mp-2832
MMD-3722 CrSe 2 4 tetragonal P4/nmm [129] -0.310 0.136 MP 0.19 0.11 . . . . . . DFT mp-604915
MMD-3743 Cr3Se 2 8 tetragonal I4/mmm [139] 0.324 0.547 MP 0.23 0.22 . . . . . . DFT mp-984712
MMD-3751 CrSe2 16 48 cubic F-43m [216] -0.444 0.023 MP 0.74 0.40 . . . . . . DFT mvc-11653
MMD-3752 CrSe2 16 48 cubic Fd-3m [227] -0.442 0.025 MP 0.74 0.41 . . . . . . DFT mvc-13180
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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