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: Zr-Co-N (79 entries found)
Displaying 26 entries out of 26 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-110 Co3N 2 8 hexagonal P6_322 [182] 0.069 0.069 AGA search 0.72 0.87 c 0.12 . . . . 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-168 ZrCo5 4 24 hexagonal P6_322 [182] -0.128 0.063 AGA search 1.01 0.94 c 1.05 . . . . DFT DOI link
MMD-175 Fe3N 2 8 hexagonal P6_322 [182] -0.068 0.000 AGA search 1.53 1.77 ab plane -0.39 . . . . DFT MS
MMD-257 Co3N 2 8 hexagonal P6_322 [182] 0.070 0.070 AGA search 0.73 0.87 c 0.03 . . . . DFT MS
MMD-289 Co3N 2 8 hexagonal P6_322 [182] 0.069 0.069 AGA search 0.72 0.87 c 0.12 . . . . DFT MS
MMD-292 Co3N 2 8 hexagonal P6_322 [182] 0.069 0.069 AGA search 0.72 0.87 c 0.12 . . . . DFT MS
MMD-293 Co3N 2 8 hexagonal P6_322 [182] 0.069 0.069 AGA search 0.71 0.86 c 0.14 . . . . DFT MS
MMD-819 Fe3C 2 8 hexagonal P6_322 [182] 0.861 0.861 AGA search 1.81 1.52 ab plane -0.20 . . . . DFT MS
MMD-823 Fe3C 2 8 hexagonal P6_322 [182] 0.579 0.579 AGA search 1.78 1.59 c 0.11 . . . . DFT MS
MMD-824 Fe3N 2 8 hexagonal P6_322 [182] 0.697 0.765 AGA search 2.15 1.80 c 0.16 . . . . DFT MS
MMD-826 Fe3N 2 8 hexagonal P6_322 [182] 0.454 0.522 AGA search 2.08 1.86 ab plane -1.19 . . . . DFT MS
MMD-1069 Fe3B 2 8 hexagonal P6_322 [182] 0.026 0.260 MP 1.50 1.65 c 0.45 . . . . DFT mp-1080698
MMD-1156 Fe3C 2 8 hexagonal P6_322 [182] 0.016 0.016 MP 1.48 1.69 c 0.48 . . . . DFT mp-13154
MMD-1168 Fe3N 2 8 hexagonal P6_322 [182] -0.068 0 (stable) MP 1.54 1.76 ab plane -0.36 . . . . DFT mp-1804
MMD-1345 Co3N 2 8 hexagonal P6_322 [182] 0.070 0.070 MP 0.73 0.87 . . . . . . DFT mp-1205986
MMD-1558 Ni3N 2 8 hexagonal P6_322 [182] 0.052 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2033
MMD-1752 Nb3CoSe6 2 20 hexagonal P6_322 [182] -0.777 . MP 0.21 0.13 . . . . . . DFT mp-1186227
MMD-1810 Ti3CoS6 2 20 hexagonal P6_322 [182] -1.154 . MP 0.00 0.00 . . . . . . DFT mp-1208259
MMD-2040 Nb3CoS6 2 20 hexagonal P6_322 [182] -1.028 0 (stable) MP 0.05 0.04 . . . . . . DFT mp-7116
MMD-2115 Nb3FeSe6 2 20 hexagonal P6_322 [182] -0.776 . MP 0.34 0.20 . . . . . . DFT mp-1190037
MMD-2358 Nb3FeS6 2 20 hexagonal P6_322 [182] -1.030 . MP 0.35 0.23 . . . . . . DFT mp-22613
MMD-2801 Mn(NbS2)3 2 20 hexagonal P6_322 [182] -1.101 0 (stable) MP 0.42 0.27 . . . . . . DFT mp-10199
MMD-2825 Mn(NbSe2)3 2 20 hexagonal P6_322 [182] -0.795 . MP 0.40 0.24 . . . . . . DFT mp-1189932
MMD-3145 Nb3NiS6 2 20 hexagonal P6_322 [182] -1.021 0 (stable) MP 0.14 0.10 . . . . . . DFT mp-1173526
MMD-3153 Nb3NiSe6 2 20 hexagonal P6_322 [182] -0.781 . MP 0.15 0.09 . . . . . . DFT mp-1188620
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: