Material:

Zr2Co12N

ID:

MMD-652

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)

6.7360

b (Å)

5.9640

c (Å)

4.7410

α (deg.)

77.892

β (deg.)

77.816

γ (deg.)

95.120

Volume (Å3)

180.246

Density (g/cm3)

8.325

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-146.5 meV/atom

Formation energy above hull

205.7 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

16.55 μB/cell

Averaged magnetic moment

1.10 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 0.008690 0.473730 0.553830 0.05 . .
2 Co 1a 0.543640 0.359780 0.331260 1.37 . .
3 Co 1a 0.216160 0.330830 0.713340 1.18 . .
4 Co 1a 0.084350 0.763920 0.641190 1.27 . .
5 Co 1a 0.871720 0.388260 0.968130 1.08 . .
6 Co 1a 0.814780 0.642100 0.383500 1.42 . .
7 Co 1a 0.631260 0.022200 0.127700 1.57 . .
8 Co 1a 0.542290 0.361370 0.831390 1.40 . .
9 Co 1a 0.689860 0.717300 0.915030 1.54 . .
10 Co 1a 0.280050 0.084010 0.243650 1.56 . .
11 Co 1a 0.397830 0.008170 0.739210 1.52 . .
12 Co 1a 0.012770 0.969500 0.016080 1.58 . .
13 Co 1a 0.471710 0.708580 0.517230 1.62 . .
14 Zr 1a 0.855340 0.135950 0.521970 -0.13 . .
15 Zr 1a 0.243940 0.588710 0.130520 -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 3.56 .
1 N 1a 3 Co 1a 1.91 .
1 N 1a 4 Co 1a 1.91 .
1 N 1a 5 Co 1a 1.92 .
1 N 1a 6 Co 1a 1.93 .
1 N 1a 7 Co 1a 3.73 .
1 N 1a 8 Co 1a 3.09 .
1 N 1a 9 Co 1a 3.11 .
1 N 1a 10 Co 1a 3.46 .
1 N 1a 11 Co 1a 4.07 .
1 N 1a 12 Co 1a 3.34 .
1 N 1a 13 Co 1a 3.26 .
1 N 1a 14 Zr 1a 2.23 .
1 N 1a 15 Zr 1a 2.21 .
2 Co 1a 3 Co 1a 2.51 .
2 Co 1a 4 Co 1a 4.28 .
2 Co 1a 5 Co 1a 2.47 .
2 Co 1a 6 Co 1a 2.46 .
2 Co 1a 7 Co 1a 2.47 .
2 Co 1a 8 Co 1a 2.37 .
2 Co 1a 9 Co 1a 2.54 .
2 Co 1a 10 Co 1a 2.47 .
2 Co 1a 11 Co 1a 2.50 .
2 Co 1a 12 Co 1a 4.29 .
2 Co 1a 13 Co 1a 2.47 .
2 Co 1a 14 Zr 1a 2.79 .
2 Co 1a 15 Zr 1a 2.76 .
3 Co 1a 4 Co 1a 2.78 .
3 Co 1a 5 Co 1a 2.47 .
3 Co 1a 6 Co 1a 3.83 .
3 Co 1a 7 Co 1a 4.09 .
3 Co 1a 8 Co 1a 2.38 .
3 Co 1a 9 Co 1a 4.16 .
3 Co 1a 10 Co 1a 2.77 .
3 Co 1a 11 Co 1a 2.37 .
3 Co 1a 12 Co 1a 2.43 .
3 Co 1a 13 Co 1a 2.58 .
3 Co 1a 14 Zr 1a 2.99 .
3 Co 1a 15 Zr 1a 2.77 .
4 Co 1a 5 Co 1a 2.55 .
4 Co 1a 6 Co 1a 2.53 .
4 Co 1a 7 Co 1a 3.94 .
4 Co 1a 8 Co 1a 4.01 .
4 Co 1a 9 Co 1a 2.66 .
4 Co 1a 10 Co 1a 2.43 .
4 Co 1a 11 Co 1a 2.64 .
4 Co 1a 12 Co 1a 2.36 .
4 Co 1a 13 Co 1a 2.62 .
4 Co 1a 14 Zr 1a 2.84 .
4 Co 1a 15 Zr 1a 2.80 .
5 Co 1a 6 Co 1a 2.71 .
5 Co 1a 7 Co 1a 2.47 .
5 Co 1a 8 Co 1a 2.44 .
5 Co 1a 9 Co 1a 2.40 .
5 Co 1a 10 Co 1a 3.74 .
5 Co 1a 11 Co 1a 4.21 .
5 Co 1a 12 Co 1a 2.73 .
5 Co 1a 13 Co 1a 4.14 .
5 Co 1a 14 Zr 1a 2.71 .
5 Co 1a 15 Zr 1a 3.00 .
6 Co 1a 7 Co 1a 2.85 .
6 Co 1a 8 Co 1a 2.65 .
6 Co 1a 9 Co 1a 2.51 .
6 Co 1a 10 Co 1a 3.76 .
6 Co 1a 11 Co 1a 4.02 .
6 Co 1a 12 Co 1a 2.40 .
6 Co 1a 13 Co 1a 2.36 .
6 Co 1a 14 Zr 1a 3.00 .
6 Co 1a 15 Zr 1a 2.96 .
7 Co 1a 8 Co 1a 2.41 .
7 Co 1a 9 Co 1a 2.28 .
7 Co 1a 10 Co 1a 2.39 .
7 Co 1a 11 Co 1a 2.67 .
7 Co 1a 12 Co 1a 2.57 .
7 Co 1a 13 Co 1a 2.33 .
7 Co 1a 14 Zr 1a 2.79 .
7 Co 1a 15 Zr 1a 3.50 .
8 Co 1a 9 Co 1a 2.41 .
8 Co 1a 10 Co 1a 2.52 .
8 Co 1a 11 Co 1a 2.40 .
8 Co 1a 12 Co 1a 3.91 .
8 Co 1a 13 Co 1a 2.43 .
8 Co 1a 14 Zr 1a 2.90 .
8 Co 1a 15 Zr 1a 2.82 .
9 Co 1a 10 Co 1a 3.94 .
9 Co 1a 11 Co 1a 2.88 .
9 Co 1a 12 Co 1a 2.72 .
9 Co 1a 13 Co 1a 2.63 .
9 Co 1a 14 Zr 1a 2.76 .
9 Co 1a 15 Zr 1a 2.94 .
10 Co 1a 11 Co 1a 2.50 .
10 Co 1a 12 Co 1a 2.40 .
10 Co 1a 13 Co 1a 2.89 .
10 Co 1a 14 Zr 1a 2.96 .
10 Co 1a 15 Zr 1a 2.99 .
11 Co 1a 12 Co 1a 2.61 .
11 Co 1a 13 Co 1a 2.30 .
11 Co 1a 14 Zr 1a 3.01 .
11 Co 1a 15 Zr 1a 2.75 .
12 Co 1a 13 Co 1a 3.89 .
12 Co 1a 14 Zr 1a 2.80 .
12 Co 1a 15 Zr 1a 2.89 .
13 Co 1a 14 Zr 1a 3.47 .
13 Co 1a 15 Zr 1a 2.79 .
14 Zr 1a 15 Zr 1a 3.49 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: