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-N (272 entries found)
Displaying 42 entries out of 42 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-166 ZrCo5 6 36 trigonal R32 [155] -0.123 0.068 AGA search 1.00 0.94 c 1.31 . . . . DFT DOI link
MMD-167 ZrCo5 6 36 trigonal R3m [160] -0.135 0.055 AGA search 1.05 0.96 c 0.07 . . . . DFT DOI link
MMD-168 ZrCo5 4 24 hexagonal P6_322 [182] -0.128 0.063 AGA search 1.01 0.94 c 1.05 . . . . DFT DOI link
MMD-169 ZrCo5 4 24 hexagonal P-62c [190] -0.128 0.063 AGA search 1.01 0.94 c 1.24 . . . . DFT DOI link
MMD-170 ZrCo5 1 6 hexagonal P6/mmm [191] -0.131 0.060 AGA search 1.08 0.97 c 1.01 . . . . DFT DOI link
MMD-496 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.16 1.09 ab plane -1.63 . . . . 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-500 ZrCo9 6 60 trigonal R-3 [148] -0.060 0.054 AGA search 1.30 1.28 c 0.30 . . . . 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-503 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.15 1.09 ab plane -1.63 . . . . DFT MS
MMD-504 ZrCo6 4 28 monoclinic C2/c [15] -0.106 0.057 AGA search 1.16 1.10 c 0.75 0.57 -0.18 . . DFT MS
MMD-505 ZrCo6 4 28 monoclinic C2/c [15] -0.106 0.057 AGA search 1.16 1.10 c 0.74 0.57 -0.16 . . DFT MS
MMD-506 ZrCo6 6 42 tetragonal I4/mmm [139] -0.115 0.049 AGA search 1.16 1.10 a -0.00 1.59 1.59 . . DFT MS
MMD-507 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.15 1.09 ab plane -1.61 . . . . DFT MS
MMD-508 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.15 1.09 ab plane -1.64 . . . . DFT MS
MMD-509 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.049 AGA search 1.15 1.09 ab plane -1.64 . . . . DFT MS
MMD-510 ZrCo7 4 32 monoclinic C2/m [12] -0.072 0.071 AGA search 1.25 1.20 b -0.94 -1.42 -0.47 . . DFT MS
MMD-511 ZrCo7 4 32 monoclinic C2/m [12] -0.072 0.071 AGA search 1.25 1.20 b -0.94 -1.42 -0.48 . . DFT MS
MMD-512 ZrCo7 2 16 triclinic P-1 [2] -0.071 0.072 AGA search 1.21 1.16 . . . . . . DFT MS
MMD-513 ZrCo7 3 24 triclinic P1 [1] -0.078 0.065 AGA search 1.23 1.18 . . . . . . 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-519 ZrCo8 6 54 monoclinic Cm [8] -0.061 0.066 AGA search 1.27 1.23 b -0.05 -0.15 -0.11 . . DFT MS
MMD-520 ZrCo8 4 36 triclinic P-1 [2] -0.072 0.055 AGA search 1.27 1.23 . . . . . . DFT MS
MMD-521 ZrCo9 6 60 trigonal R-3 [148] -0.060 0.054 AGA search 1.30 1.28 c 0.30 . . . . DFT MS
MMD-522 ZrCo9 2 20 triclinic P-1 [2] -0.059 0.055 AGA search 1.28 1.26 . . . . . . DFT MS
MMD-523 ZrCo9 3 30 triclinic P1 [1] -0.039 0.076 AGA search 1.30 1.27 . . . . . . DFT MS
MMD-524 ZrCo9 4 40 triclinic P-1 [2] -0.059 0.055 AGA search 1.28 1.26 . . . . . . DFT MS
MMD-1307 Zr3Co 2 8 hexagonal P6_3/mmc [194] 0.113 0.331 MP 0.00 0.00 . . . . . . DFT mp-1079065
MMD-1334 ZrCo3 2 8 hexagonal P6_3/mmc [194] -0.150 0.118 MP 0.68 0.60 ab plane -0.76 . . . . DFT mp-1188034
MMD-1340 Zr2Co 32 96 cubic Fd-3m [227] -0.203 0.064 MP 0.00 0.00 . . . . . . DFT mp-1191437
MMD-1402 ZrCo 1 2 cubic Pm-3m [221] -0.301 0 (stable) MP 0.46 0.33 a . . . 0.00 . DFT mp-2283
MMD-1414 Zr6Co23 4 116 cubic Fm-3m [225] -0.237 0 (stable) MP 0.93 0.83 . . . . . . DFT mp-30569
MMD-1415 Zr3Co 4 16 orthorhombic Cmcm [63] -0.219 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-30619
MMD-1429 Zr2Co 4 12 tetragonal I4/mcm [140] -0.267 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-628
MMD-1444 ZrCo2 8 24 cubic Fd-3m [227] -0.328 0 (stable) MP 0.14 0.12 . . . . . . DFT mp-929
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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