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 50 entries out of 79 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-531 Zr2Co8N 2 22 monoclinic Cm [8] -0.250 0.256 AGA search 0.90 0.85 a -0.46 0.28 0.74 . . DFT MS
MMD-532 Zr2Co11N 1 14 triclinic P1 [1] -0.145 0.186 AGA search 1.01 0.97 . . . . . . DFT MS
MMD-533 Zr2Co12N 1 15 triclinic P1 [1] -0.147 0.162 AGA search 1.11 1.07 . . . . . . DFT MS
MMD-567 Zr2Co10N 2 26 triclinic P1 [1] -0.215 0.133 AGA search 1.06 1.01 . . . . . . DFT MS
MMD-568 Zr2Co11N 2 28 triclinic P-1 [2] -0.205 0.145 AGA search 1.09 1.07 . . . . . . DFT MS
MMD-569 Zr2Co12N 2 30 orthorhombic Cmcm [63] -0.213 0.157 AGA search 1.14 1.11 b 0.17 -0.01 -0.17 . . DFT MS
MMD-570 Zr2Co13N 2 32 triclinic P-1 [2] -0.157 0.136 AGA search 1.19 1.15 . . . . . . DFT MS
MMD-571 Zr2Co14N 2 34 triclinic P1 [1] -0.128 0.198 AGA search 1.19 1.17 . . . . . . DFT MS
MMD-572 Zr2Co14N 2 34 triclinic P1 [1] -0.136 0.198 AGA search 1.20 1.17 . . . . . . DFT MS
MMD-593 Zr(Co3N)2 2 18 monoclinic P2_1/m [11] -0.164 0.171 AGA search 1.00 1.00 a -0.70 0.21 0.91 . . DFT MS
MMD-594 Zr(Co3N)2 2 18 triclinic P-1 [2] -0.163 0.238 AGA search 0.84 0.89 . . . . . . DFT MS
MMD-595 Zr(Co3N)2 2 18 triclinic P-1 [2] -0.164 0.238 AGA search 0.83 0.89 . . . . . . DFT MS
MMD-596 Zr(Co3N)2 2 18 triclinic P-1 [2] -0.163 0.146 AGA search 0.84 0.89 . . . . . . DFT MS
MMD-597 Zr(Co3N)2 2 18 triclinic P-1 [2] -0.163 0.134 AGA search 0.84 0.89 . . . . . . DFT MS
MMD-640 Zr2Co8N 2 22 monoclinic Cm [8] -0.250 0.096 AGA search 0.90 0.85 a -0.55 0.27 0.81 . . DFT MS
MMD-641 Zr2Co11N 1 14 triclinic P1 [1] -0.145 0.186 AGA search 1.01 0.97 . . . . . . DFT MS
MMD-642 Zr2Co11N 1 14 triclinic P1 [1] -0.146 0.186 AGA search 1.00 0.96 . . . . . . DFT MS
MMD-643 Zr2Co11N 1 14 triclinic P1 [1] -0.145 0.186 AGA search 1.01 0.97 . . . . . . DFT MS
MMD-644 Zr2Co11N 1 14 triclinic P1 [1] -0.145 0.186 AGA search 1.00 0.96 . . . . . . DFT MS
MMD-645 Zr2Co11N 1 14 triclinic P1 [1] -0.145 0.186 AGA search 1.01 0.97 . . . . . . DFT MS
MMD-646 Zr2Co11N 1 14 triclinic P1 [1] -0.145 0.163 AGA search 1.00 0.97 . . . . . . DFT MS
MMD-647 Zr2Co11N 1 14 triclinic P1 [1] -0.145 0.163 AGA search 1.00 0.97 . . . . . . DFT MS
MMD-648 Zr2Co12N 1 15 triclinic P1 [1] -0.146 0.163 AGA search 1.10 1.07 . . . . . . DFT MS
MMD-649 Zr2Co12N 1 15 triclinic P1 [1] -0.147 0.163 AGA search 1.10 1.07 . . . . . . DFT MS
MMD-650 Zr2Co12N 1 15 triclinic P1 [1] -0.146 0.163 AGA search 1.11 1.07 . . . . . . DFT MS
MMD-651 Zr2Co12N 1 15 triclinic P1 [1] -0.147 0.162 AGA search 1.10 1.07 . . . . . . DFT MS
MMD-652 Zr2Co12N 1 15 triclinic P1 [1] -0.146 0.206 AGA search 1.10 1.07 . . . . . . DFT MS
MMD-653 Zr2Co12N 1 15 triclinic P1 [1] -0.147 0.182 AGA search 1.10 1.07 . . . . . . DFT MS
MMD-654 Zr2Co14N 1 17 triclinic P1 [1] -0.090 0.188 AGA search 1.15 1.11 . . . . . . DFT MS
MMD-655 Zr2Co14N 1 17 triclinic P1 [1] -0.095 0.194 AGA search 1.17 1.14 . . . . . . DFT MS
MMD-656 Zr2Co14N 1 17 triclinic P1 [1] -0.085 0.202 AGA search 1.23 1.19 . . . . . . DFT MS
MMD-657 Zr2Co14N 1 17 triclinic P1 [1] -0.078 0.190 AGA search 1.21 1.17 . . . . . . DFT MS
MMD-658 Zr2Co14N 1 17 triclinic P1 [1] -0.070 0.206 AGA search 1.22 1.18 . . . . . . DFT MS
MMD-659 Zr2Co14N 1 17 triclinic P1 [1] -0.083 0.238 AGA search 1.22 1.18 . . . . . . DFT MS
MMD-660 Zr2Co15N 1 18 triclinic P-1 [2] -0.112 0.188 AGA search 1.20 1.17 . . . . . . DFT MS
MMD-661 Zr2Co16N 1 19 triclinic P-1 [2] -0.110 0.138 AGA search 1.16 1.15 . . . . . . DFT MS
MMD-662 Zr2Co17N 1 20 triclinic P1 [1] -0.094 0.158 AGA search 1.21 1.20 . . . . . . DFT MS
MMD-663 Zr2Co17N 1 20 triclinic P1 [1] -0.093 0.142 AGA search 1.22 1.20 . . . . . . DFT MS
MMD-664 Zr2Co17N 1 20 triclinic P1 [1] -0.074 0.126 AGA search 1.15 1.16 . . . . . . DFT MS
MMD-665 Zr2Co18N 1 21 monoclinic Pm [6] -0.098 0.171 AGA search 1.26 1.25 a -0.27 -0.12 0.14 . . DFT MS
MMD-666 ZrCo4N 4 24 orthorhombic Cmcm [63] -0.385 0.182 AGA search 1.04 1.02 c 0.78 0.73 -0.04 . . DFT MS
MMD-667 ZrCo4N 4 24 orthorhombic Cmcm [63] -0.384 0.182 AGA search 1.04 1.02 c 0.77 0.73 -0.04 . . DFT MS
MMD-668 ZrCo4N 2 12 orthorhombic Cmcm [63] -0.384 0.191 AGA search 1.05 1.03 b -0.07 -0.82 -0.75 . . DFT MS
MMD-669 ZrCo4N 2 12 orthorhombic Cmcm [63] -0.384 0.210 AGA search 1.05 1.03 b -0.08 -0.81 -0.73 . . DFT MS
MMD-670 ZrCo5N 2 14 orthorhombic Pmma [51] -0.318 0.146 AGA search 1.11 1.10 a -0.34 0.09 0.43 . . DFT MS
MMD-671 ZrCo5N 2 14 monoclinic P2/c [13] -0.289 0.237 AGA search 1.10 1.09 c 0.88 0.25 -0.63 . . DFT MS
MMD-672 ZrCo5N 4 28 orthorhombic Ima2 [46] -0.249 0.144 AGA search 1.05 1.05 c 1.30 -0.24 -1.53 . . DFT MS
MMD-673 Zr2Co11N2 2 30 tetragonal I4/mmm [139] -0.317 0.146 AGA search 1.23 1.22 a -0.04 -1.58 -1.54 . . DFT MS
MMD-674 ZrCo6N 4 32 monoclinic C2/m [12] -0.293 0.181 AGA search 1.12 1.10 b 0.04 -0.18 -0.22 . . DFT MS
MMD-675 Zr2Co13N2 1 17 triclinic P1 [1] -0.205 0.237 AGA search 1.18 1.13 . . . . . . 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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: