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: Cr-Si (6 entries found)
Displaying 15 entries out of 15 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-25 Fe3Co5N2 2 20 tetragonal I-4m2 [119] 0.002 0.068 AGA search 1.51 1.70 c 1.58 . . . . DFT DOI link
MMD-89 Fe5Co3N 2 18 tetragonal I-4m2 [119] -0.020 0.063 AGA search 1.91 2.03 c 1.09 . . . . DFT DOI link
MMD-99 Fe7CoN 2 18 tetragonal I-4m2 [119] -0.022 0.031 AGA search 2.06 2.16 c 1.51 . . . . DFT DOI link
MMD-200 CoN 2 4 tetragonal I-4m2 [119] 0.093 0.093 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-374 Fe5Co3N 2 18 tetragonal I-4m2 [119] -0.020 0.063 AGA search 1.91 2.03 c 1.10 . . . . DFT MS
MMD-386 Fe5Co3N 2 18 tetragonal I-4m2 [119] -0.019 0.063 AGA search 1.90 2.03 c 1.11 . . . . DFT MS
MMD-388 Fe5Co3N 2 18 tetragonal I-4m2 [119] -0.018 0.065 AGA search 1.93 2.01 c 1.11 . . . . DFT MS
MMD-394 Fe7CoN 2 18 tetragonal I-4m2 [119] -0.022 0.031 AGA search 2.07 2.16 c 1.44 . . . . DFT MS
MMD-475 Fe5Co3N 2 18 tetragonal I-4m2 [119] -0.020 0.063 AGA search 1.91 2.03 c 1.09 . . . . DFT MS
MMD-688 Zr(Co4N)2 2 22 tetragonal I-4m2 [119] -0.159 0.086 AGA search 1.14 1.15 c 1.32 . . . . DFT MS
MMD-689 Zr(Co4N)2 2 22 tetragonal I-4m2 [119] -0.159 0.065 AGA search 1.14 1.15 c 1.30 . . . . DFT MS
MMD-2251 Fe4Mo2N 8 56 tetragonal I-4m2 [119] -0.075 . MP 0.91 0.92 . . . . . . DFT mp-1225260
MMD-2551 Mn2SiNi 2 8 tetragonal I-4m2 [119] -0.205 . MP 0.01 0.01 . . . . . . DFT mp-1221538
MMD-2586 Mn2GaNi 2 8 tetragonal I-4m2 [119] 0.058 . MP 0.00 0.00 . . . . . . DFT mp-1222026
MMD-3672 NbCr2 16 48 tetragonal I-4m2 [119] 0.182 0.227 MP 0.16 0.13 . . . . . . DFT mp-1220609
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: