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: Co-Ni (8 entries found)
Displaying 12 entries out of 12 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-771 Co3S 4 16 orthorhombic Pnma [62] -0.009 0.249 AGA search 0.63 0.67 a -0.70 0.18 0.88 . . DFT MS
MMD-1321 Co2S3 6 30 trigonal R-3c [167] -0.429 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1183728
MMD-1322 Co3S 2 8 hexagonal P6_3/mmc [194] 0.253 0.510 MP 1.22 1.26 c 0.78 . . . . DFT mp-1183733
MMD-1316 CoS 2 4 tetragonal P4/nmm [129] -0.425 0.051 MP 0.23 0.15 c 0.91 . . . . DFT mp-1147746
MMD-1386 CoS2 4 12 cubic Pa-3 [205] -0.368 0 (stable) MP 0.33 0.28 <111> . . . -0.07 . DFT mp-2070
MMD-1374 Co9S8 4 68 cubic Fm-3m [225] -0.486 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1513
MMD-1370 CoS 2 4 hexagonal P6_3/mmc [194] -0.281 0.195 MP 0.00 0.00 . . . . . . DFT mp-1274
MMD-1440 CoS2 4 12 orthorhombic Pbca [61] -0.366 0.002 MP 0.33 0.28 b -0.02 -0.03 -0.01 . . DFT mp-850049
MMD-1432 Co2S3 16 80 tetragonal I4_1/amd [141] -0.409 0.020 MP 0.00 0.00 . . . . . . DFT mp-684732
MMD-1453 CoS2 16 48 cubic Fd-3m [227] -0.282 0.086 MP 0.00 0.00 . . . . . . DFT mvc-11244
MMD-1452 CoS2 3 9 trigonal R-3m [166] -0.262 0.105 MP 0.06 0.03 . . . . . . DFT mvc-11233
MMD-1445 Co3S4 8 56 cubic Fd-3m [227] -0.453 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-943
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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: