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: Al-Co-Ni (5 entries found)
Displaying 50 entries out of 183 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-101 CoN 4 8 cubic F-43m [216] 0.085 0.085 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-102 CoN 2 4 hexagonal P6_3mc [186] 0.144 0.144 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-103 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-104 Co2N 4 12 orthorhombic Cmcm [63] 0.098 0.098 AGA search 0.34 0.40 a -1.11 -0.14 0.96 . . 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-107 Co2N 2 6 orthorhombic Pmn2_1 [31] 0.147 0.147 AGA search 0.32 0.42 c 0.21 0.38 0.17 . . DFT DOI link
MMD-108 Co2N 2 6 orthorhombic Pmma [51] 0.149 0.149 AGA search 0.52 0.65 b 0.03 -0.41 -0.43 . . DFT DOI link
MMD-109 Co3N 6 24 trigonal R-3c [167] 0.068 0.068 AGA search 0.67 0.81 c 0.86 . . . . DFT DOI link
MMD-110 Co3N 2 8 hexagonal P6_322 [182] 0.069 0.069 AGA search 0.72 0.87 c 0.12 . . . . DFT DOI link
MMD-111 Co3N 4 16 orthorhombic Cmcm [63] 0.097 0.097 AGA search 0.59 0.69 b -0.89 -1.47 -0.58 . . DFT DOI link
MMD-112 Co3N 4 16 orthorhombic Cmcm [63] 0.109 0.109 AGA search 1.01 1.19 b -0.18 -1.78 -1.60 . . DFT DOI link
MMD-113 Co3N 4 16 orthorhombic Cmmm [65] 0.109 0.109 AGA search 1.03 1.21 c 0.91 0.04 -0.87 . . DFT DOI link
MMD-114 Co3N 4 16 monoclinic Cm [8] 0.124 0.124 AGA search 0.60 0.72 . . . . . . DFT DOI link
MMD-115 Co3N 4 16 orthorhombic Cmcm [63] 0.127 0.127 AGA search 0.72 0.83 b 0.01 -0.75 -0.76 . . DFT DOI link
MMD-116 Co3N 2 8 orthorhombic Immm [71] 0.135 0.135 AGA search 0.80 0.97 c 0.45 2.19 1.74 . . DFT DOI link
MMD-117 Co4N 2 10 monoclinic P2_1/c [14] 0.068 0.068 AGA search 0.93 1.09 a -1.22 -0.68 0.54 . . DFT DOI link
MMD-118 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.12 -0.22 . . DFT DOI link
MMD-119 Co4N 2 10 orthorhombic P2_12_12 [18] 0.078 0.078 AGA search 0.96 1.12 b -0.10 -0.28 -0.18 . . DFT DOI link
MMD-120 Co4N 1 5 cubic Pm-3m [221] 0.075 0.075 AGA search 1.26 1.43 <111> . . . -0.00 . DFT DOI link
MMD-121 Co4N 2 10 orthorhombic Pmna [53] 0.080 0.080 AGA search 0.97 1.14 b 0.10 -1.24 -1.34 . . DFT DOI link
MMD-122 Co4N 4 20 tetragonal I4/mmm [139] 0.079 0.079 AGA search 1.26 1.43 c 2.10 . . . . DFT DOI link
MMD-123 Co4N 4 20 orthorhombic Cmcm [63] 0.079 0.079 AGA search 0.81 0.93 b -0.01 -0.75 -0.74 . . DFT DOI link
MMD-124 Co4N 2 10 tetragonal I4/mmm [139] 0.088 0.088 AGA search 1.23 1.40 c 3.11 . . . . DFT DOI link
MMD-125 Co4N 2 10 orthorhombic Pmma [51] 0.088 0.088 AGA search 1.06 1.23 b -0.19 -0.44 -0.25 . . DFT DOI link
MMD-126 Co5N 2 12 tetragonal I4/m [87] 0.063 0.063 AGA search 1.14 1.30 ab plane -2.43 . . . . DFT DOI link
MMD-127 Co5N 4 24 orthorhombic Cmcm [63] 0.063 0.063 AGA search 1.25 1.41 b 0.04 -0.97 -1.01 . . DFT DOI link
MMD-128 Co5N 4 24 orthorhombic Cmmm [65] 0.063 0.063 AGA search 1.26 1.42 a -0.51 -0.26 0.24 . . DFT DOI link
MMD-129 Co5N 4 24 monoclinic C2 [5] 0.069 0.069 AGA search 1.08 1.24 b 0.49 -0.06 -0.55 . . DFT DOI link
MMD-130 Co5N 4 24 monoclinic C2/c [15] 0.071 0.071 AGA search 1.18 1.35 c 0.29 1.33 1.04 . . DFT DOI link
MMD-131 Co5N 4 24 orthorhombic Cmcm [63] 0.080 0.080 AGA search 1.17 1.34 c 0.04 0.62 0.57 . . DFT DOI link
MMD-132 Co5N 4 24 orthorhombic C222_1 [20] 0.082 0.082 AGA search 1.08 1.24 c 0.08 0.04 -0.04 . . DFT DOI link
MMD-133 Co6N 2 14 monoclinic C2/m [12] 0.062 0.062 AGA search 1.15 1.32 a -0.24 0.68 0.92 . . DFT DOI link
MMD-134 Co6N 2 14 tetragonal P4/mmm [123] 0.062 0.062 AGA search 1.35 1.51 c 0.54 . . . . DFT DOI link
MMD-135 Co6N 2 14 triclinic P-1 [2] 0.065 0.065 AGA search 1.28 1.45 . . . . . . DFT DOI link
MMD-136 Co6N 4 28 orthorhombic Cmme [67] 0.066 0.066 AGA search 1.20 1.37 b -0.36 -2.08 -1.72 . . DFT DOI link
MMD-137 Co6N 4 28 orthorhombic Imma [74] 0.073 0.073 AGA search 1.22 1.38 b -0.87 -0.90 -0.03 . . DFT DOI link
MMD-138 Co6N 3 21 trigonal R-3 [148] 0.078 0.078 AGA search 1.20 1.37 ab plane -0.29 . . . . DFT DOI link
MMD-139 Co6N 2 14 orthorhombic Pnnm [58] 0.081 0.081 AGA search 1.21 1.37 b -0.06 -0.68 -0.62 . . DFT DOI link
MMD-140 Co6N 1 7 trigonal P-31m [162] 0.082 0.082 AGA search 1.24 1.41 c 0.54 . . . . 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-142 Co7N 4 32 monoclinic C2/c [15] 0.057 0.057 AGA search 1.19 1.35 c 0.15 0.79 0.63 . . DFT DOI link
MMD-143 Co7N 4 32 orthorhombic Cmmm [65] 0.057 0.057 AGA search 1.38 1.53 c 0.18 0.02 -0.16 . . DFT DOI link
MMD-144 Co7N 4 32 orthorhombic Cmcm [63] 0.058 0.058 AGA search 1.36 1.51 b 0.02 -0.38 -0.39 . . DFT DOI link
MMD-145 Co7N 4 32 orthorhombic Cmcm [63] 0.069 0.069 AGA search 1.28 1.44 c 0.11 0.61 0.51 . . DFT DOI link
MMD-146 Co8N 4 36 cubic Fm-3m [225] 0.039 0.039 AGA search 1.29 1.45 a . . . 0.00 . DFT DOI link
MMD-147 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.23 1.39 a -0.54 -0.36 0.17 . . DFT DOI link
MMD-148 Co8N 2 18 monoclinic C2/m [12] 0.041 0.041 AGA search 1.35 1.51 b 0.02 -0.07 -0.09 . . DFT DOI link
MMD-149 Co8N 2 18 orthorhombic Cmmm [65] 0.043 0.043 AGA search 1.30 1.45 b -0.98 -1.50 -0.52 . . DFT DOI link
MMD-150 Co8N 2 18 orthorhombic P2_12_12 [18] 0.044 0.044 AGA search 1.22 1.38 a -0.19 -0.06 0.14 . . DFT DOI link
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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