Material:

Zr2Co12N

ID:

MMD-650

Explore database:

Compounds with the same formula: Zr2Co12N (8 entries found)
Compounds with the same elements: Zr-Co-N (79 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Zr2Co12N

The number of formula units per unit cell

1

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

15

Structure search

AGA search

Lattice parameters:

a (Å)

6.7500

b (Å)

5.9750

c (Å)

4.7310

α (deg.)

77.528

β (deg.)

77.799

γ (deg.)

94.468

Volume (Å3)

180.564

Density (g/cm3)

8.310

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-146.5 meV/atom

Formation energy above hull

162.6 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Zr2Co12N

8 entries found

Compounds with the same elements: Zr-Co-N

79 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-N system

17 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.60 μB/cell

Averaged magnetic moment

1.11 μB/atom

Magnetic polarization, Js = μ0Ms

1.07 T (= 851.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1a 0.010890 0.990710 0.940230 0.05 . .
2 Co 1a 0.618400 0.458190 0.755790 1.53 . .
3 Co 1a 0.208090 0.822780 0.109510 1.44 . .
4 Co 1a 0.551740 0.756920 0.982150 1.61 . .
5 Co 1a 0.148520 0.073630 0.526760 1.07 . .
6 Co 1a 0.383910 0.441440 0.363590 1.56 . .
7 Co 1a 0.736240 0.383370 0.251310 1.57 . .
8 Co 1a 0.334840 0.747280 0.577520 1.55 . .
9 Co 1a 0.937590 0.699200 0.856420 1.29 . .
10 Co 1a 0.803940 0.136590 0.779730 1.18 . .
11 Co 1a 0.477020 0.105980 0.161780 1.38 . .
12 Co 1a 0.004050 0.498300 0.476290 1.59 . .
13 Co 1a 0.477660 0.104020 0.662910 1.40 . .
14 Zr 1a 0.162420 0.327350 0.970650 -0.13 . .
15 Zr 1a 0.778180 0.879220 0.365420 -0.14 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 N 1a 2 Co 1a 4.08 .
1 N 1a 3 Co 1a 1.93 .
1 N 1a 4 Co 1a 3.25 .
1 N 1a 5 Co 1a 1.92 .
1 N 1a 6 Co 1a 3.73 .
1 N 1a 7 Co 1a 3.48 .
1 N 1a 8 Co 1a 3.14 .
1 N 1a 9 Co 1a 1.92 .
1 N 1a 10 Co 1a 1.91 .
1 N 1a 11 Co 1a 3.58 .
1 N 1a 12 Co 1a 3.35 .
1 N 1a 13 Co 1a 3.11 .
1 N 1a 14 Zr 1a 2.23 .
1 N 1a 15 Zr 1a 2.21 .
2 Co 1a 3 Co 1a 3.97 .
2 Co 1a 4 Co 1a 2.30 .
2 Co 1a 5 Co 1a 4.23 .
2 Co 1a 6 Co 1a 2.69 .
2 Co 1a 7 Co 1a 2.50 .
2 Co 1a 8 Co 1a 2.82 .
2 Co 1a 9 Co 1a 2.68 .
2 Co 1a 10 Co 1a 2.37 .
2 Co 1a 11 Co 1a 2.49 .
2 Co 1a 12 Co 1a 2.63 .
2 Co 1a 13 Co 1a 2.42 .
2 Co 1a 14 Zr 1a 3.01 .
2 Co 1a 15 Zr 1a 2.76 .
3 Co 1a 4 Co 1a 2.36 .
3 Co 1a 5 Co 1a 2.71 .
3 Co 1a 6 Co 1a 2.81 .
3 Co 1a 7 Co 1a 3.81 .
3 Co 1a 8 Co 1a 2.50 .
3 Co 1a 9 Co 1a 2.53 .
3 Co 1a 10 Co 1a 3.84 .
3 Co 1a 11 Co 1a 2.47 .
3 Co 1a 12 Co 1a 2.41 .
3 Co 1a 13 Co 1a 2.64 .
3 Co 1a 14 Zr 1a 3.00 .
3 Co 1a 15 Zr 1a 2.97 .
4 Co 1a 5 Co 1a 4.14 .
4 Co 1a 6 Co 1a 2.33 .
4 Co 1a 7 Co 1a 2.83 .
4 Co 1a 8 Co 1a 2.65 .
4 Co 1a 9 Co 1a 2.61 .
4 Co 1a 10 Co 1a 2.59 .
4 Co 1a 11 Co 1a 2.46 .
4 Co 1a 12 Co 1a 3.93 .
4 Co 1a 13 Co 1a 2.44 .
4 Co 1a 14 Zr 1a 3.54 .
4 Co 1a 15 Zr 1a 2.78 .
5 Co 1a 6 Co 1a 2.48 .
5 Co 1a 7 Co 1a 3.76 .
5 Co 1a 8 Co 1a 2.40 .
5 Co 1a 9 Co 1a 2.55 .
5 Co 1a 10 Co 1a 2.48 .
5 Co 1a 11 Co 1a 2.47 .
5 Co 1a 12 Co 1a 2.77 .
5 Co 1a 13 Co 1a 2.44 .
5 Co 1a 14 Zr 1a 2.72 .
5 Co 1a 15 Zr 1a 2.99 .
6 Co 1a 7 Co 1a 2.39 .
6 Co 1a 8 Co 1a 2.29 .
6 Co 1a 9 Co 1a 3.98 .
6 Co 1a 10 Co 1a 4.07 .
6 Co 1a 11 Co 1a 2.47 .
6 Co 1a 12 Co 1a 2.57 .
6 Co 1a 13 Co 1a 2.41 .
6 Co 1a 14 Zr 1a 2.78 .
6 Co 1a 15 Zr 1a 3.59 .
7 Co 1a 8 Co 1a 3.88 .
7 Co 1a 9 Co 1a 2.43 .
7 Co 1a 10 Co 1a 2.76 .
7 Co 1a 11 Co 1a 2.48 .
7 Co 1a 12 Co 1a 2.41 .
7 Co 1a 13 Co 1a 2.52 .
7 Co 1a 14 Zr 1a 2.98 .
7 Co 1a 15 Zr 1a 2.99 .
8 Co 1a 9 Co 1a 2.69 .
8 Co 1a 10 Co 1a 4.18 .
8 Co 1a 11 Co 1a 2.54 .
8 Co 1a 12 Co 1a 2.77 .
8 Co 1a 13 Co 1a 2.42 .
8 Co 1a 14 Zr 1a 2.78 .
8 Co 1a 15 Zr 1a 2.93 .
9 Co 1a 10 Co 1a 2.81 .
9 Co 1a 11 Co 1a 4.30 .
9 Co 1a 12 Co 1a 2.36 .
9 Co 1a 13 Co 1a 4.03 .
9 Co 1a 14 Zr 1a 2.81 .
9 Co 1a 15 Zr 1a 2.81 .
10 Co 1a 11 Co 1a 2.51 .
10 Co 1a 12 Co 1a 2.44 .
10 Co 1a 13 Co 1a 2.38 .
10 Co 1a 14 Zr 1a 2.98 .
10 Co 1a 15 Zr 1a 2.76 .
11 Co 1a 12 Co 1a 4.31 .
11 Co 1a 13 Co 1a 2.36 .
11 Co 1a 14 Zr 1a 2.79 .
11 Co 1a 15 Zr 1a 2.75 .
12 Co 1a 13 Co 1a 3.93 .
12 Co 1a 14 Zr 1a 2.80 .
12 Co 1a 15 Zr 1a 2.85 .
13 Co 1a 14 Zr 1a 2.90 .
13 Co 1a 15 Zr 1a 2.82 .
14 Zr 1a 15 Zr 1a 3.48 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

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