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-C (55 entries found)
Displaying 50 entries out of 100 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-135 Co6N 2 14 triclinic P-1 [2] 0.065 0.065 AGA search 1.28 1.45 . . . . . . DFT DOI link
MMD-141 Co7N 2 16 triclinic P-1 [2] 0.051 0.051 AGA search 1.19 1.36 . . . . . . DFT DOI link
MMD-273 Co7N 2 16 triclinic P-1 [2] 0.051 0.051 AGA search 1.19 1.36 . . . . . . DFT MS
MMD-312 Co7N 2 16 triclinic P-1 [2] 0.051 0.051 AGA search 1.19 1.36 . . . . . . DFT MS
MMD-313 Co7N 2 16 triclinic P-1 [2] 0.051 0.051 AGA search 1.19 1.36 . . . . . . DFT MS
MMD-314 Co7N 2 16 triclinic P-1 [2] 0.051 0.051 AGA search 1.19 1.36 . . . . . . DFT MS
MMD-497 ZrCo6 2 14 triclinic P-1 [2] -0.091 0.072 AGA search 1.15 1.09 . . . . . . DFT MS
MMD-498 ZrCo7 2 16 triclinic P-1 [2] -0.071 0.072 AGA search 1.20 1.16 . . . . . . DFT MS
MMD-499 ZrCo8 2 18 triclinic P-1 [2] -0.060 0.067 AGA search 1.25 1.21 . . . . . . DFT MS
MMD-501 ZrCo9 2 20 triclinic P-1 [2] -0.059 0.055 AGA search 1.28 1.26 . . . . . . DFT MS
MMD-502 ZrCo9 2 20 triclinic P-1 [2] -0.058 0.056 AGA search 1.27 1.25 . . . . . . DFT MS
MMD-512 ZrCo7 2 16 triclinic P-1 [2] -0.071 0.072 AGA search 1.21 1.16 . . . . . . DFT MS
MMD-514 ZrCo7 4 32 triclinic P-1 [2] -0.085 0.058 AGA search 1.20 1.16 . . . . . . DFT MS
MMD-515 ZrCo8 2 18 triclinic P-1 [2] -0.054 0.073 AGA search 1.25 1.21 . . . . . . DFT MS
MMD-516 ZrCo8 2 18 triclinic P-1 [2] -0.054 0.073 AGA search 1.25 1.21 . . . . . . DFT MS
MMD-517 ZrCo8 2 18 triclinic P-1 [2] -0.053 0.074 AGA search 1.24 1.21 . . . . . . DFT MS
MMD-518 ZrCo8 2 18 triclinic P-1 [2] -0.053 0.074 AGA search 1.28 1.24 . . . . . . DFT MS
MMD-520 ZrCo8 4 36 triclinic P-1 [2] -0.072 0.055 AGA search 1.27 1.23 . . . . . . DFT MS
MMD-522 ZrCo9 2 20 triclinic P-1 [2] -0.059 0.055 AGA search 1.28 1.26 . . . . . . DFT MS
MMD-524 ZrCo9 4 40 triclinic P-1 [2] -0.059 0.055 AGA search 1.28 1.26 . . . . . . DFT MS
MMD-537 Zr2Co11B 2 28 triclinic P-1 [2] -0.162 0.070 AGA search 0.93 0.91 . . . . . . DFT MS
MMD-538 Zr2Co12B 2 30 triclinic P-1 [2] -0.148 0.068 AGA search 0.97 0.95 . . . . . . DFT MS
MMD-539 Zr2Co12B 2 30 triclinic P-1 [2] -0.149 0.068 AGA search 0.99 0.97 . . . . . . DFT MS
MMD-540 Zr2Co12B 2 30 triclinic P-1 [2] -0.149 0.068 AGA search 0.99 0.97 . . . . . . DFT MS
MMD-541 Zr2Co12B 2 30 triclinic P-1 [2] -0.146 0.070 AGA search 1.01 0.97 . . . . . . DFT MS
MMD-547 Zr2Co16B 2 38 triclinic P-1 [2] -0.106 0.065 AGA search 1.13 1.12 . . . . . . DFT MS
MMD-563 Zr2Co14C 2 34 triclinic P-1 [2] -0.086 0.090 AGA search 1.10 1.08 . . . . . . DFT MS
MMD-568 Zr2Co11N 2 28 triclinic P-1 [2] -0.205 0.145 AGA search 1.09 1.07 . . . . . . DFT MS
MMD-570 Zr2Co13N 2 32 triclinic P-1 [2] -0.157 0.136 AGA search 1.19 1.15 . . . . . . DFT MS
MMD-578 Zr2Co13B 1 16 triclinic P-1 [2] -0.124 0.078 AGA search 0.99 0.97 . . . . . . DFT MS
MMD-579 Zr2Co13B 1 16 triclinic P-1 [2] -0.124 0.078 AGA search 0.98 0.97 . . . . . . DFT MS
MMD-591 Zr2Co13C 1 16 triclinic P-1 [2] -0.090 0.096 AGA search 1.06 1.04 . . . . . . DFT MS
MMD-594 Zr(Co3N)2 2 18 triclinic P-1 [2] -0.163 0.238 AGA search 0.84 0.89 . . . . . . DFT MS
MMD-595 Zr(Co3N)2 2 18 triclinic P-1 [2] -0.164 0.238 AGA search 0.83 0.89 . . . . . . DFT MS
MMD-596 Zr(Co3N)2 2 18 triclinic P-1 [2] -0.163 0.146 AGA search 0.84 0.89 . . . . . . DFT MS
MMD-597 Zr(Co3N)2 2 18 triclinic P-1 [2] -0.163 0.134 AGA search 0.84 0.89 . . . . . . DFT MS
MMD-660 Zr2Co15N 1 18 triclinic P-1 [2] -0.112 0.188 AGA search 1.20 1.17 . . . . . . DFT MS
MMD-661 Zr2Co16N 1 19 triclinic P-1 [2] -0.110 0.138 AGA search 1.16 1.15 . . . . . . DFT MS
MMD-684 ZrCo5N2 2 16 triclinic P-1 [2] -0.245 0.178 AGA search 0.79 0.81 . . . . . . DFT MS
MMD-738 Fe8Si 4 36 triclinic P-1 [2] -0.134 0.008 AGA search 1.89 1.94 . . . . . . DFT DOI link
MMD-752 Fe6Si 4 28 triclinic P-1 [2] -0.163 0.020 AGA search 1.76 1.82 . . . . . . DFT DOI link
MMD-755 Fe7Si 4 32 triclinic P-1 [2] -0.149 0.011 AGA search 1.84 1.90 . . . . . . DFT DOI link
MMD-759 Fe3S 4 16 triclinic P-1 [2] -0.072 0.182 AGA search 1.44 1.40 a -1.28 -1.21 0.07 . . DFT MS
MMD-764 Fe3S 4 16 triclinic P-1 [2] -0.072 0.182 AGA search 1.44 1.40 b 0.58 -0.29 -0.86 . . DFT MS
MMD-772 FeCo5S2 2 16 triclinic P-1 [2] -0.025 0.250 AGA search 0.81 0.84 c 0.88 1.24 0.36 . . DFT MS
MMD-801 Fe3Co3S2 2 16 triclinic P-1 [2] -0.103 0.186 AGA search 1.45 1.21 c 0.25 0.44 0.19 . . DFT MS
MMD-803 Fe3Co3S2 2 16 triclinic P-1 [2] -0.103 0.187 AGA search 1.44 1.21 c 0.24 0.44 0.20 . . DFT MS
MMD-928 Mn6Ga29 2 70 triclinic P-1 [2] -0.123 0.010 MP 0.00 0.00 . . . . . . DFT mp-1196402
MMD-980 Mn4Al11 1 15 triclinic P-1 [2] -0.268 0 (stable) MP 0.07 0.06 . . . . . . DFT mp-2856
MMD-985 MnP4 2 10 triclinic P-1 [2] -0.361 0.000 MP 0.00 0.00 . . . . . . DFT mp-487
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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