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 19 entries out of 19 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-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-224 Co3N 2 8 orthorhombic Cmmm [65] 0.110 0.110 AGA search 1.03 1.22 a -0.78 -0.84 -0.05 . . DFT MS
MMD-255 Co3N 6 24 trigonal R-3c [167] 0.106 0.106 AGA search 0.58 0.76 c 0.65 . . . . DFT MS
MMD-256 Co3N 6 24 trigonal R-3c [167] 0.069 0.069 AGA search 0.68 0.81 c 0.87 . . . . DFT MS
MMD-257 Co3N 2 8 hexagonal P6_322 [182] 0.070 0.070 AGA search 0.73 0.87 c 0.03 . . . . DFT MS
MMD-288 Co3N 6 24 trigonal R-3c [167] 0.068 0.068 AGA search 0.67 0.81 c 0.86 . . . . DFT MS
MMD-289 Co3N 2 8 hexagonal P6_322 [182] 0.069 0.069 AGA search 0.72 0.87 c 0.12 . . . . DFT MS
MMD-290 Co3N 6 24 trigonal R-3c [167] 0.068 0.068 AGA search 0.67 0.81 c 0.86 . . . . DFT MS
MMD-291 Co3N 6 24 trigonal R-3c [167] 0.068 0.068 AGA search 0.67 0.81 c 0.87 . . . . DFT MS
MMD-292 Co3N 2 8 hexagonal P6_322 [182] 0.069 0.069 AGA search 0.72 0.87 c 0.12 . . . . DFT MS
MMD-293 Co3N 2 8 hexagonal P6_322 [182] 0.069 0.069 AGA search 0.71 0.86 c 0.14 . . . . DFT MS
MMD-1345 Co3N 2 8 hexagonal P6_322 [182] 0.070 0.070 MP 0.73 0.87 . . . . . . DFT mp-1205986
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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