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: Nb-Cr (11 entries found)
Displaying 50 entries out of 50 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-525 Zr2Co8B 2 22 orthorhombic Amm2 [38] -0.238 0.057 AGA search 0.68 0.64 a -0.69 0.20 0.90 . . DFT MS
MMD-526 Zr2Co12B 2 30 orthorhombic Cmmm [65] -0.150 0.067 AGA search 0.90 0.88 c 0.67 -0.11 -0.78 . . DFT MS
MMD-527 Zr2Co14B 1 17 triclinic P1 [1] -0.108 0.083 AGA search 1.07 1.05 . . . . . . 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-536 Zr2Co11B 2 28 monoclinic P2_1/m [11] -0.165 0.067 AGA search 0.90 0.88 . . . . . . 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-542 Zr2Co13B 2 32 triclinic P1 [1] -0.143 0.060 AGA search 0.99 0.97 . . . . . . DFT MS
MMD-543 Zr2Co14B 2 34 monoclinic P2_1/m [11] -0.127 0.064 AGA search 1.02 1.02 . . . . . . DFT MS
MMD-544 Zr2Co14B 2 34 monoclinic P2_1/m [11] -0.127 0.064 AGA search 1.02 1.02 c 0.35 0.64 0.28 . . DFT MS
MMD-545 Zr2Co15B 2 36 triclinic P1 [1] -0.104 0.076 AGA search 1.13 1.12 . . . . . . DFT MS
MMD-546 Zr2Co16B 2 38 monoclinic Cm [8] -0.109 0.062 AGA search 1.10 1.09 . . . . . . DFT MS
MMD-547 Zr2Co16B 2 38 triclinic P-1 [2] -0.106 0.065 AGA search 1.13 1.12 . . . . . . DFT MS
MMD-548 Zr2Co17B 2 40 monoclinic C2/c [15] -0.132 0.030 AGA search 1.15 1.15 . . . . . . DFT MS
MMD-549 Zr2Co18B 2 42 monoclinic Cm [8] -0.104 0.050 AGA search 1.18 1.17 . . . . . . 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-573 Zr2Co10B 1 13 triclinic P1 [1] -0.190 0.060 AGA search 0.82 0.80 . . . . . . DFT MS
MMD-574 Zr2Co10B 1 13 tetragonal P4/mmm [123] -0.186 0.063 AGA search 0.80 0.78 ab plane -0.09 . . . . 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-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-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-582 Zr2Co16B 2 38 monoclinic C2/m [12] -0.127 0.043 AGA search 1.11 1.10 a -0.22 -0.14 0.08 . . DFT MS
MMD-583 Zr2Co16B 2 38 monoclinic C2/m [12] -0.127 0.043 AGA search 1.11 1.10 a -0.23 -0.14 0.09 . . DFT MS
MMD-598 Zr2Co8B 2 22 orthorhombic Amm2 [38] -0.238 0.057 AGA search 0.67 0.64 a -0.48 0.49 0.97 . . DFT MS
MMD-599 Zr2Co8B 1 11 orthorhombic Cmmm [65] -0.229 0.067 AGA search 0.60 0.57 . . . . . . DFT MS
MMD-600 Zr2Co12B 2 30 orthorhombic Cmmm [65] -0.150 0.066 AGA search 0.90 0.88 c 0.69 -0.12 -0.81 . . 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-603 Zr2Co15B 2 36 monoclinic Cm [8] -0.123 0.057 AGA search 1.09 1.08 c 0.26 0.10 -0.16 . . DFT MS
MMD-604 Zr2Co15B 1 18 monoclinic Cm [8] -0.123 0.057 AGA search 1.09 1.08 . . . . . . DFT MS
MMD-605 Zr2Co17B 2 40 monoclinic Cm [8] -0.071 0.092 AGA search 1.12 1.12 c 0.79 0.97 0.18 . . DFT MS
MMD-606 Zr2Co17B 1 20 triclinic P1 [1] -0.067 0.095 AGA search 1.13 1.14 . . . . . . DFT MS
MMD-607 Zr2Co17B 2 40 monoclinic Cm [8] -0.070 0.092 AGA search 1.14 1.14 c 0.05 0.15 0.10 . . DFT MS
MMD-608 Zr2Co17B 1 20 triclinic P1 [1] -0.067 0.095 AGA search 1.13 1.14 . . . . . . DFT MS
MMD-1699 ZrCo3B2 1 6 hexagonal P6/mmm [191] -0.582 . MP 0.00 0.00 . . . . . . DFT mp-10059
MMD-2016 Zr2(Co7B2)3 4 116 cubic Fm-3m [225] -0.290 . MP 0.70 0.80 . . . . . . DFT mp-541854
MMD-2017 Zr2(Co7B2)3 1 29 cubic Fm-3m [225] -0.290 . MP 0.70 0.80 . . . . . . DFT mp-541854p
MMD-2031 ZrCo3B2 9 54 trigonal R-3m [166] -0.591 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-618324
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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