Material:

Zr2Co14N

ID:

MMD-655

Explore database:

Compounds with the same formula: Zr2Co14N (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

Zr2Co14N

The number of formula units per unit cell

1

The total number of atoms per unit cell

17

The number of inequivalent sites per unit cell

17

Structure search

AGA search

Lattice parameters:

a (Å)

7.4040

b (Å)

6.1330

c (Å)

4.7060

α (deg.)

102.928

β (deg.)

97.765

γ (deg.)

77.321

Volume (Å3)

202.365

Density (g/cm3)

8.382

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-94.5 meV/atom

Formation energy above hull

194.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co14N

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

19.84 μB/cell

Averaged magnetic moment

1.17 μB/atom

Magnetic polarization, Js = μ0Ms

1.14 T (= 907.2 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 0.043550 0.033850 0.048360 0.04 . .
2 Co 1a 0.726280 0.423780 0.584510 1.17 . .
3 Co 1a 0.172820 0.570020 0.219070 1.45 . .
4 Co 1a 0.586590 0.119140 0.258140 1.64 . .
5 Co 1a 0.059710 0.501690 0.660120 1.54 . .
6 Co 1a 0.401240 0.464150 0.601060 1.44 . .
7 Co 1a 0.619250 0.116930 0.752400 1.54 . .
8 Co 1a 0.404050 0.840270 0.463770 1.65 . .
9 Co 1a 0.305450 0.205620 0.847400 1.60 . .
10 Co 1a 0.497460 0.484360 0.123170 1.57 . .
11 Co 1a 0.881670 0.815790 0.973460 1.31 . .
12 Co 1a 0.571800 0.772060 0.916130 1.64 . .
13 Co 1a 0.733910 0.761090 0.438040 1.42 . .
14 Co 1a 0.238430 0.177600 0.309770 1.28 . .
15 Co 1a 0.248160 0.804340 0.937930 1.16 . .
16 Zr 1a 0.004520 0.999250 0.532290 -0.14 . .
17 Zr 1a 0.878710 0.368640 0.092080 -0.13 . .
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 3.75 .
1 N 1a 3 Co 1a 3.05 .
1 N 1a 4 Co 1a 3.55 .
1 N 1a 5 Co 1a 3.35 .
1 N 1a 6 Co 1a 4.22 .
1 N 1a 7 Co 1a 3.24 .
1 N 1a 8 Co 1a 3.25 .
1 N 1a 9 Co 1a 2.76 .
1 N 1a 10 Co 1a 4.24 .
1 N 1a 11 Co 1a 1.93 .
1 N 1a 12 Co 1a 3.96 .
1 N 1a 13 Co 1a 3.75 .
1 N 1a 14 Co 1a 1.99 .
1 N 1a 15 Co 1a 1.87 .
1 N 1a 16 Zr 1a 2.37 .
1 N 1a 17 Zr 1a 2.13 .
2 Co 1a 3 Co 1a 4.21 .
2 Co 1a 4 Co 1a 2.46 .
2 Co 1a 5 Co 1a 2.58 .
2 Co 1a 6 Co 1a 2.37 .
2 Co 1a 7 Co 1a 2.51 .
2 Co 1a 8 Co 1a 3.19 .
2 Co 1a 9 Co 1a 4.08 .
2 Co 1a 10 Co 1a 2.61 .
2 Co 1a 11 Co 1a 3.02 .
2 Co 1a 12 Co 1a 2.49 .
2 Co 1a 13 Co 1a 2.34 .
2 Co 1a 14 Co 1a 4.03 .
2 Co 1a 15 Co 1a 4.12 .
2 Co 1a 16 Zr 1a 2.93 .
2 Co 1a 17 Zr 1a 2.56 .
3 Co 1a 4 Co 1a 3.66 .
3 Co 1a 5 Co 1a 2.49 .
3 Co 1a 6 Co 1a 2.39 .
3 Co 1a 7 Co 1a 4.32 .
3 Co 1a 8 Co 1a 2.62 .
3 Co 1a 9 Co 1a 2.60 .
3 Co 1a 10 Co 1a 2.43 .
3 Co 1a 11 Co 1a 2.63 .
3 Co 1a 12 Co 1a 3.98 .
3 Co 1a 13 Co 1a 3.42 .
3 Co 1a 14 Co 1a 2.47 .
3 Co 1a 15 Co 1a 2.35 .
3 Co 1a 16 Zr 1a 2.82 .
3 Co 1a 17 Zr 1a 2.67 .
4 Co 1a 5 Co 1a 4.50 .
4 Co 1a 6 Co 1a 2.60 .
4 Co 1a 7 Co 1a 2.31 .
4 Co 1a 8 Co 1a 2.79 .
4 Co 1a 9 Co 1a 2.69 .
4 Co 1a 10 Co 1a 2.39 .
4 Co 1a 11 Co 1a 2.81 .
4 Co 1a 12 Co 1a 2.38 .
4 Co 1a 13 Co 1a 2.50 .
4 Co 1a 14 Co 1a 2.56 .
4 Co 1a 15 Co 1a 3.48 .
4 Co 1a 16 Zr 1a 3.18 .
4 Co 1a 17 Zr 1a 3.17 .
5 Co 1a 6 Co 1a 2.54 .
5 Co 1a 7 Co 1a 4.31 .
5 Co 1a 8 Co 1a 3.94 .
5 Co 1a 9 Co 1a 2.49 .
5 Co 1a 10 Co 1a 3.65 .
5 Co 1a 11 Co 1a 2.40 .
5 Co 1a 12 Co 1a 3.86 .
5 Co 1a 13 Co 1a 2.80 .
5 Co 1a 14 Co 1a 2.53 .
5 Co 1a 15 Co 1a 2.58 .
5 Co 1a 16 Zr 1a 3.11 .
5 Co 1a 17 Zr 1a 2.85 .
6 Co 1a 7 Co 1a 2.55 .
6 Co 1a 8 Co 1a 2.54 .
6 Co 1a 9 Co 1a 2.43 .
6 Co 1a 10 Co 1a 2.45 .
6 Co 1a 11 Co 1a 4.36 .
6 Co 1a 12 Co 1a 2.58 .
6 Co 1a 13 Co 1a 3.62 .
6 Co 1a 14 Co 1a 2.41 .
6 Co 1a 15 Co 1a 2.47 .
6 Co 1a 16 Zr 1a 3.94 .
6 Co 1a 17 Zr 1a 3.96 .
7 Co 1a 8 Co 1a 2.61 .
7 Co 1a 9 Co 1a 2.35 .
7 Co 1a 10 Co 1a 2.59 .
7 Co 1a 11 Co 1a 2.65 .
7 Co 1a 12 Co 1a 2.51 .
7 Co 1a 13 Co 1a 2.40 .
7 Co 1a 14 Co 1a 3.28 .
7 Co 1a 15 Co 1a 3.96 .
7 Co 1a 16 Zr 1a 3.05 .
7 Co 1a 17 Zr 1a 2.83 .
8 Co 1a 9 Co 1a 2.58 .
8 Co 1a 10 Co 1a 2.43 .
8 Co 1a 11 Co 1a 3.99 .
8 Co 1a 12 Co 1a 2.39 .
8 Co 1a 13 Co 1a 2.40 .
8 Co 1a 14 Co 1a 2.37 .
8 Co 1a 15 Co 1a 2.57 .
8 Co 1a 16 Zr 1a 2.94 .
8 Co 1a 17 Zr 1a 4.33 .
9 Co 1a 10 Co 1a 2.49 .
9 Co 1a 11 Co 1a 4.31 .
9 Co 1a 12 Co 1a 3.00 .
9 Co 1a 13 Co 1a 4.09 .
9 Co 1a 14 Co 1a 2.35 .
9 Co 1a 15 Co 1a 2.72 .
9 Co 1a 16 Zr 1a 2.88 .
9 Co 1a 17 Zr 1a 3.37 .
10 Co 1a 11 Co 1a 4.05 .
10 Co 1a 12 Co 1a 2.39 .
10 Co 1a 13 Co 1a 2.76 .
10 Co 1a 14 Co 1a 3.28 .
10 Co 1a 15 Co 1a 2.60 .
10 Co 1a 16 Zr 1a 4.60 .
10 Co 1a 17 Zr 1a 2.77 .
11 Co 1a 12 Co 1a 2.34 .
11 Co 1a 13 Co 1a 2.59 .
11 Co 1a 14 Co 1a 3.78 .
11 Co 1a 15 Co 1a 2.73 .
11 Co 1a 16 Zr 1a 2.74 .
11 Co 1a 17 Zr 1a 2.92 .
12 Co 1a 13 Co 1a 2.59 .
12 Co 1a 14 Co 1a 3.49 .
12 Co 1a 15 Co 1a 2.38 .
12 Co 1a 16 Zr 1a 4.27 .
12 Co 1a 17 Zr 1a 3.15 .
13 Co 1a 14 Co 1a 4.04 .
13 Co 1a 15 Co 1a 4.01 .
13 Co 1a 16 Zr 1a 2.66 .
13 Co 1a 17 Zr 1a 2.68 .
14 Co 1a 15 Co 1a 2.54 .
14 Co 1a 16 Zr 1a 2.67 .
14 Co 1a 17 Zr 1a 2.82 .
15 Co 1a 16 Zr 1a 2.73 .
15 Co 1a 17 Zr 1a 3.90 .
16 Zr 1a 17 Zr 1a 3.16 .
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: