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-Fe-S (4 entries found)
Displaying 50 entries out of 55 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-528 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.19 0.18 -0.01 . . DFT MS
MMD-557 Zr2Co10C 2 26 monoclinic Cm [8] -0.153 0.076 AGA search 0.76 0.74 c 0.71 0.38 -0.34 . . DFT MS
MMD-627 Zr2Co14C 2 34 tetragonal I4/mmm [139] -0.102 0.074 AGA search 0.94 0.94 . . . . . . DFT MS
MMD-613 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.086 AGA search 0.58 0.56 c 0.20 0.20 -0.01 . . DFT MS
MMD-619 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.086 AGA search 0.58 0.56 c 0.21 0.24 0.03 . . DFT MS
MMD-586 Zr2Co10C 2 26 tetragonal P4/mmm [123] -0.152 0.078 AGA search 0.76 0.74 a -0.08 -0.09 -0.01 . . DFT MS
MMD-618 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 a -0.15 0.06 0.20 . . DFT MS
MMD-622 Zr2Co11C 1 14 triclinic P1 [1] -0.129 0.085 AGA search 0.96 0.93 . . . . . . DFT MS
MMD-636 Zr2Co14C 3 51 triclinic P1 [1] -0.080 0.095 AGA search 1.02 1.01 . . . . . . DFT MS
MMD-556 Zr2Co10C 2 26 monoclinic Cm [8] -0.153 0.076 AGA search 0.75 0.74 c 0.73 0.37 -0.36 . . DFT MS
MMD-626 Zr2Co11C 1 14 triclinic P1 [1] -0.128 0.085 AGA search 0.96 0.93 . . . . . . DFT MS
MMD-631 Zr2Co17C 2 40 monoclinic Cm [8] -0.075 0.074 AGA search 1.18 1.16 b 0.02 -0.21 -0.23 . . DFT MS
MMD-637 Zr2Co14C 3 51 triclinic P1 [1] -0.078 0.097 AGA search 1.04 1.03 . . . . . . DFT MS
MMD-566 Zr2Co18C 2 42 triclinic P1 [1] -0.039 0.103 AGA search 1.15 1.14 . . . . . . DFT MS
MMD-590 Zr2Co13C 1 16 triclinic P1 [1] -0.092 0.094 AGA search 1.05 1.02 . . . . . . DFT MS
MMD-612 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.21 0.20 -0.01 . . DFT MS
MMD-563 Zr2Co14C 2 34 triclinic P-1 [2] -0.086 0.090 AGA search 1.10 1.08 . . . . . . DFT MS
MMD-587 Zr2Co12C 2 30 monoclinic Cm [8] -0.105 0.094 AGA search 0.96 0.93 a -0.43 0.10 0.53 . . DFT MS
MMD-609 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.21 0.20 -0.01 . . DFT MS
MMD-616 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 a -0.27 -0.03 0.23 . . DFT MS
MMD-585 Zr2Co10C 1 13 tetragonal P4/mmm [123] -0.152 0.077 AGA search 0.76 0.74 c 0.02 . . . . DFT MS
MMD-610 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.09 0.29 0.20 . . DFT MS
MMD-584 Zr2Co10C 1 13 tetragonal P4/mmm [123] -0.153 0.076 AGA search 0.76 0.75 ab plane -0.01 . . . . DFT MS
MMD-560 Zr2Co11C 2 28 triclinic P1 [1] -0.131 0.082 AGA search 0.89 0.86 . . . . . . DFT MS
MMD-615 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.20 0.21 0.00 . . DFT MS
MMD-623 Zr2Co11C 1 14 triclinic P1 [1] -0.127 0.086 AGA search 0.97 0.94 . . . . . . DFT MS
MMD-634 Zr2Co18C 2 42 orthorhombic Cmm2 [35] -0.041 0.101 AGA search 1.09 1.10 a -0.28 -0.03 0.25 . . DFT MS
MMD-614 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.18 0.15 -0.03 . . DFT MS
MMD-628 Zr2Co15C 2 36 monoclinic Cm [8] -0.067 0.099 AGA search 1.07 1.05 c 0.47 0.86 0.39 . . DFT MS
MMD-635 Zr2Co14C 3 51 triclinic P1 [1] -0.086 0.089 AGA search 1.04 1.02 . . . . . . DFT MS
MMD-564 Zr2Co16C 2 38 triclinic P1 [1] -0.060 0.098 AGA search 1.14 1.13 . . . . . . DFT MS
MMD-565 Zr2Co18C 2 42 triclinic P1 [1] -0.040 0.102 AGA search 1.15 1.14 . . . . . . DFT MS
MMD-588 Zr2Co12C 1 15 monoclinic Cm [8] -0.105 0.094 AGA search 0.95 0.93 . . . . . . DFT MS
MMD-617 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.29 0.23 -0.06 . . DFT MS
MMD-630 Zr2Co17C 2 40 monoclinic C2/m [12] -0.077 0.072 AGA search 1.18 1.16 b 0.09 -0.46 -0.55 . . DFT MS
MMD-555 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.185 0.086 AGA search 0.58 0.56 c 0.18 0.17 -0.01 . . DFT MS
MMD-561 Zr2Co12C 2 30 triclinic P1 [1] -0.110 0.089 AGA search 0.92 0.90 . . . . . . DFT MS
MMD-562 Zr2Co13C 2 32 monoclinic P2_1 [4] -0.091 0.095 AGA search 1.03 1.01 c 0.46 0.02 -0.44 . . DFT MS
MMD-639 Zr2Co14C 3 51 triclinic P1 [1] -0.078 0.097 AGA search 1.04 1.03 . . . . . . DFT MS
MMD-529 Zr2Co11C 1 14 triclinic P1 [1] -0.075 0.138 AGA search 0.93 0.90 . . . . . . DFT MS
MMD-530 Zr2Co14C 2 34 tetragonal I4/mmm [139] -0.102 0.074 AGA search 0.94 0.94 . . . . . . DFT MS
MMD-611 Zr2Co8C 2 22 orthorhombic Cmmm [65] -0.186 0.085 AGA search 0.58 0.56 c 0.25 0.23 -0.02 . . DFT MS
MMD-625 Zr2Co11C 1 14 triclinic P1 [1] -0.128 0.085 AGA search 0.96 0.93 . . . . . . DFT MS
MMD-629 Zr2Co15C 1 18 triclinic P1 [1] -0.064 0.101 AGA search 1.05 1.04 . . . . . . DFT MS
MMD-638 Zr2Co14C 3 51 triclinic P1 [1] -0.080 0.095 AGA search 1.05 1.03 . . . . . . DFT MS
MMD-559 Zr2Co10C 1 13 monoclinic Cm [8] -0.153 0.076 AGA search 0.75 0.74 . . . . . . DFT MS
MMD-633 Zr2Co18C 2 42 tetragonal I4mm [107] -0.041 0.101 AGA search 1.10 1.11 a -0.34 -0.34 0.01 . . DFT MS
MMD-558 Zr2Co10C 2 26 monoclinic Cm [8] -0.153 0.076 AGA search 0.75 0.74 c 0.71 0.38 -0.33 . . DFT MS
MMD-589 Zr2Co12C 1 15 monoclinic Cm [8] -0.105 0.094 AGA search 0.95 0.93 . . . . . . DFT MS
MMD-592 Zr2Co16C 1 19 triclinic P1 [1] -0.052 0.105 AGA search 1.07 1.06 . . . . . . DFT MS
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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