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-Co-S (34 entries found)
Displaying 50 entries out of 143 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-10 Fe3Co3N2 1 8 triclinic P1 [1] -0.005 0.079 AGA search 1.06 1.25 . . . . . . DFT DOI link
MMD-105 Co2N 2 6 triclinic P1 [1] 0.113 0.113 AGA search 0.14 0.18 . . . . . . DFT DOI link
MMD-106 Co2N 2 6 triclinic P1 [1] 0.122 0.122 AGA search 0.18 0.23 . . . . . . DFT DOI link
MMD-210 Co2N 2 6 triclinic P1 [1] 0.766 0.766 AGA search 0.01 0.01 . . . . . . DFT MS
MMD-271 Co6N 2 14 triclinic P1 [1] 0.059 0.059 AGA search 1.17 1.33 . . . . . . DFT MS
MMD-308 Co6N 2 14 triclinic P1 [1] 0.059 0.059 AGA search 1.17 1.33 . . . . . . DFT MS
MMD-310 Co6N 2 14 triclinic P1 [1] 0.059 0.059 AGA search 1.17 1.33 . . . . . . DFT MS
MMD-340 Fe3Co3N2 1 8 triclinic P1 [1] -0.005 0.079 AGA search 1.06 1.25 . . . . . . DFT MS
MMD-341 Fe3Co3N2 1 8 triclinic P1 [1] -0.003 0.081 AGA search 1.14 1.34 . . . . . . DFT MS
MMD-356 FeCo7N2 1 10 triclinic P1 [1] 0.044 0.071 AGA search 1.02 1.18 . . . . . . DFT MS
MMD-407 Fe3Co3N2 1 8 triclinic P1 [1] -0.005 0.079 AGA search 1.06 1.25 . . . . . . DFT MS
MMD-408 Fe3Co3N2 1 8 triclinic P1 [1] -0.003 0.081 AGA search 1.14 1.34 . . . . . . DFT MS
MMD-411 FeCo7N2 1 10 triclinic P1 [1] 0.044 0.071 AGA search 1.02 1.18 . . . . . . DFT MS
MMD-421 Fe7CoN2 1 10 triclinic P1 [1] -0.030 0.044 AGA search 1.51 1.71 . . . . . . DFT MS
MMD-513 ZrCo7 3 24 triclinic P1 [1] -0.078 0.065 AGA search 1.23 1.18 . . . . . . DFT MS
MMD-523 ZrCo9 3 30 triclinic P1 [1] -0.039 0.076 AGA search 1.30 1.27 . . . . . . DFT MS
MMD-527 Zr2Co14B 1 17 triclinic P1 [1] -0.108 0.083 AGA search 1.07 1.05 . . . . . . DFT MS
MMD-529 Zr2Co11C 1 14 triclinic P1 [1] -0.075 0.138 AGA search 0.93 0.90 . . . . . . DFT MS
MMD-532 Zr2Co11N 1 14 triclinic P1 [1] -0.145 0.186 AGA search 1.01 0.97 . . . . . . DFT MS
MMD-533 Zr2Co12N 1 15 triclinic P1 [1] -0.147 0.162 AGA search 1.11 1.07 . . . . . . DFT MS
MMD-534 Zr2Co10B 2 26 triclinic P1 [1] -0.201 0.049 AGA search 0.83 0.81 . . . . . . DFT MS
MMD-535 Zr2Co10B 2 26 triclinic P1 [1] -0.201 0.049 AGA search 0.83 0.81 . . . . . . DFT MS
MMD-542 Zr2Co13B 2 32 triclinic P1 [1] -0.143 0.060 AGA search 0.99 0.97 . . . . . . DFT MS
MMD-545 Zr2Co15B 2 36 triclinic P1 [1] -0.104 0.076 AGA search 1.13 1.12 . . . . . . DFT MS
MMD-550 Zr2Co8B 2 22 triclinic P1 [1] -0.261 0.034 AGA search 0.67 0.64 . . . . . . DFT MS
MMD-551 Zr2Co8B 2 22 triclinic P1 [1] -0.262 0.033 AGA search 0.70 0.67 . . . . . . DFT MS
MMD-552 Zr2Co8B 2 22 triclinic P1 [1] -0.262 0.033 AGA search 0.70 0.67 . . . . . . DFT MS
MMD-553 Zr2Co8B 2 22 triclinic P1 [1] -0.262 0.033 AGA search 0.70 0.67 . . . . . . DFT MS
MMD-554 Zr2Co8B 2 22 triclinic P1 [1] -0.262 0.033 AGA search 0.70 0.67 . . . . . . DFT MS
MMD-560 Zr2Co11C 2 28 triclinic P1 [1] -0.131 0.082 AGA search 0.89 0.86 . . . . . . DFT MS
MMD-561 Zr2Co12C 2 30 triclinic P1 [1] -0.110 0.089 AGA search 0.92 0.90 . . . . . . DFT MS
MMD-564 Zr2Co16C 2 38 triclinic P1 [1] -0.060 0.098 AGA search 1.14 1.13 . . . . . . DFT MS
MMD-565 Zr2Co18C 2 42 triclinic P1 [1] -0.040 0.102 AGA search 1.15 1.14 . . . . . . DFT MS
MMD-566 Zr2Co18C 2 42 triclinic P1 [1] -0.039 0.103 AGA search 1.15 1.14 . . . . . . DFT MS
MMD-567 Zr2Co10N 2 26 triclinic P1 [1] -0.215 0.133 AGA search 1.06 1.01 . . . . . . DFT MS
MMD-571 Zr2Co14N 2 34 triclinic P1 [1] -0.128 0.198 AGA search 1.19 1.17 . . . . . . DFT MS
MMD-572 Zr2Co14N 2 34 triclinic P1 [1] -0.136 0.198 AGA search 1.20 1.17 . . . . . . DFT MS
MMD-573 Zr2Co10B 1 13 triclinic P1 [1] -0.190 0.060 AGA search 0.82 0.80 . . . . . . DFT MS
MMD-575 Zr2Co11B 1 14 triclinic P1 [1] -0.149 0.082 AGA search 0.90 0.87 . . . . . . DFT MS
MMD-576 Zr2Co11B 1 14 triclinic P1 [1] -0.149 0.083 AGA search 0.90 0.87 . . . . . . DFT MS
MMD-577 Zr2Co11B 1 14 triclinic P1 [1] -0.149 0.083 AGA search 0.90 0.87 . . . . . . DFT MS
MMD-580 Zr2Co13B 1 16 triclinic P1 [1] -0.124 0.079 AGA search 0.99 0.97 . . . . . . DFT MS
MMD-581 Zr2Co13B 1 16 triclinic P1 [1] -0.123 0.080 AGA search 0.98 0.97 . . . . . . DFT MS
MMD-590 Zr2Co13C 1 16 triclinic P1 [1] -0.092 0.094 AGA search 1.05 1.02 . . . . . . DFT MS
MMD-592 Zr2Co16C 1 19 triclinic P1 [1] -0.052 0.105 AGA search 1.07 1.06 . . . . . . DFT MS
MMD-601 Zr2Co14B 1 17 triclinic P1 [1] -0.106 0.085 AGA search 1.07 1.05 . . . . . . DFT MS
MMD-602 Zr2Co14B 1 17 triclinic P1 [1] -0.108 0.083 AGA search 1.07 1.05 . . . . . . DFT MS
MMD-606 Zr2Co17B 1 20 triclinic P1 [1] -0.067 0.095 AGA search 1.13 1.14 . . . . . . DFT MS
MMD-608 Zr2Co17B 1 20 triclinic P1 [1] -0.067 0.095 AGA search 1.13 1.14 . . . . . . DFT MS
MMD-621 Zr2Co11C 1 14 triclinic P1 [1] -0.126 0.087 AGA search 0.95 0.92 . . . . . . DFT MS
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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