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-Si (47 entries found)
Displaying 8 entries out of 8 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-805 Co4Ge 4 20 monoclinic P2/m [10] -0.043 0.037 AGA search 0.99 1.03 b -0.27 -0.45 -0.17 . . DFT MS
MMD-804 Co4Ge 4 20 monoclinic C2/m [12] -0.047 0.033 AGA search 0.97 1.01 b 0.45 -0.21 -0.66 . . DFT MS
MMD-806 Co4Ge 2 10 tetragonal I4/m [87] -0.038 0.043 AGA search 0.99 1.03 c 1.42 . . . . DFT MS
MMD-809 Co4Ge 4 20 monoclinic P2_1/m [11] -0.043 0.038 AGA search 1.01 1.04 c 0.53 1.67 1.14 . . DFT MS
MMD-807 Co4Ge 4 20 monoclinic Pm [6] -0.045 0.035 AGA search 1.03 1.07 a -0.07 0.99 1.06 . . DFT MS
MMD-811 Co4Ge 4 20 monoclinic P2_1/m [11] -0.053 0.028 AGA search 1.03 1.07 c 0.88 1.11 0.23 . . DFT MS
MMD-1357 Co4Ge 3 15 trigonal R-3m [166] 0.146 0.226 MP 1.21 1.20 ab plane -1.20 . . . . DFT mp-1226010
MMD-1358 Co4Ge 1 5 tetragonal P4/mmm [123] 0.770 0.851 MP 1.45 1.22 c 0.02 . . . . DFT mp-1226058
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: