Material:

ZnCoN2

ID:

MMD-1905

Explore database:

Compounds with the same formula: ZnCoN2 (1 entry found)
Compounds with the same elements: Zn-Co-N (4 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

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

ZnCoN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.4435

b (Å)

6.2890

c (Å)

5.1246

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

175.435

Density (g/cm3)

5.768

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

268.0 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: ZnCoN2

1 entry found

Compounds with the same elements: Zn-Co-N

4 entries found

Binary compounds in Zn-Co system

11 entries found

Binary compounds in Zn-N system

No entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zn 4a 0.000388 0.588702 0.878462 0.00 . .
2 Zn 4a 0.500388 0.411298 0.121538 0.00 . .
3 Zn 4a 0.500388 0.911298 0.378462 0.00 . .
4 Zn 4a 0.000388 0.088702 0.621538 0.00 . .
5 Co 4a 0.998421 0.572387 0.370682 -0.00 . .
6 Co 4a 0.498421 0.427613 0.629318 -0.00 . .
7 Co 4a 0.498421 0.927613 0.870682 -0.00 . .
8 Co 4a 0.998421 0.072387 0.129318 -0.00 . .
9 N 4a 0.351019 0.563958 0.391248 0.00 . .
10 N 4a 0.851019 0.436042 0.608752 0.00 . .
11 N 4a 0.851019 0.936042 0.891248 0.00 . .
12 N 4a 0.351019 0.063958 0.108752 0.00 . .
13 N 4a 0.400171 0.607172 0.858203 0.00 . .
14 N 4a 0.900171 0.392828 0.141797 0.00 . .
15 N 4a 0.900171 0.892828 0.358203 0.00 . .
16 N 4a 0.400171 0.107172 0.641797 0.00 . .
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 Zn 4a 2 Zn 4a 3.19 .
1 Zn 4a 3 Zn 4a 4.25 .
1 Zn 4a 4 Zn 4a 3.41 .
1 Zn 4a 5 Co 4a 2.52 .
1 Zn 4a 6 Co 4a 3.16 .
1 Zn 4a 7 Co 4a 3.45 .
1 Zn 4a 8 Co 4a 3.30 .
1 Zn 4a 9 N 4a 3.15 .
1 Zn 4a 10 N 4a 1.87 .
1 Zn 4a 11 N 4a 2.33 .
1 Zn 4a 12 N 4a 3.74 .
1 Zn 4a 13 N 4a 2.18 .
1 Zn 4a 14 N 4a 1.91 .
1 Zn 4a 15 N 4a 3.16 .
1 Zn 4a 16 N 4a 3.92 .
2 Zn 4a 3 Zn 4a 3.41 .
2 Zn 4a 4 Zn 4a 4.25 .
2 Zn 4a 5 Co 4a 3.16 .
2 Zn 4a 6 Co 4a 2.52 .
2 Zn 4a 7 Co 4a 3.30 .
2 Zn 4a 8 Co 4a 3.45 .
2 Zn 4a 9 N 4a 1.87 .
2 Zn 4a 10 N 4a 3.15 .
2 Zn 4a 11 N 4a 3.74 .
2 Zn 4a 12 N 4a 2.33 .
2 Zn 4a 13 N 4a 1.91 .
2 Zn 4a 14 N 4a 2.18 .
2 Zn 4a 15 N 4a 3.92 .
2 Zn 4a 16 N 4a 3.16 .
3 Zn 4a 4 Zn 4a 3.19 .
3 Zn 4a 5 Co 4a 3.45 .
3 Zn 4a 6 Co 4a 3.30 .
3 Zn 4a 7 Co 4a 2.52 .
3 Zn 4a 8 Co 4a 3.16 .
3 Zn 4a 9 N 4a 2.33 .
3 Zn 4a 10 N 4a 3.74 .
3 Zn 4a 11 N 4a 3.15 .
3 Zn 4a 12 N 4a 1.87 .
3 Zn 4a 13 N 4a 3.16 .
3 Zn 4a 14 N 4a 3.92 .
3 Zn 4a 15 N 4a 2.18 .
3 Zn 4a 16 N 4a 1.91 .
4 Zn 4a 5 Co 4a 3.30 .
4 Zn 4a 6 Co 4a 3.45 .
4 Zn 4a 7 Co 4a 3.16 .
4 Zn 4a 8 Co 4a 2.52 .
4 Zn 4a 9 N 4a 3.74 .
4 Zn 4a 10 N 4a 2.33 .
4 Zn 4a 11 N 4a 1.87 .
4 Zn 4a 12 N 4a 3.15 .
4 Zn 4a 13 N 4a 3.92 .
4 Zn 4a 14 N 4a 3.16 .
4 Zn 4a 15 N 4a 1.91 .
4 Zn 4a 16 N 4a 2.18 .
5 Co 4a 6 Co 4a 3.16 .
5 Co 4a 7 Co 4a 4.35 .
5 Co 4a 8 Co 4a 3.38 .
5 Co 4a 9 N 4a 1.92 .
5 Co 4a 10 N 4a 1.69 .
5 Co 4a 11 N 4a 3.45 .
5 Co 4a 12 N 4a 3.88 .
5 Co 4a 13 N 4a 3.33 .
5 Co 4a 14 N 4a 1.71 .
5 Co 4a 15 N 4a 2.09 .
5 Co 4a 16 N 4a 3.91 .
6 Co 4a 7 Co 4a 3.38 .
6 Co 4a 8 Co 4a 4.35 .
6 Co 4a 9 N 4a 1.69 .
6 Co 4a 10 N 4a 1.92 .
6 Co 4a 11 N 4a 3.88 .
6 Co 4a 12 N 4a 3.45 .
6 Co 4a 13 N 4a 1.71 .
6 Co 4a 14 N 4a 3.33 .
6 Co 4a 15 N 4a 3.91 .
6 Co 4a 16 N 4a 2.09 .
7 Co 4a 8 Co 4a 3.16 .
7 Co 4a 9 N 4a 3.45 .
7 Co 4a 10 N 4a 3.88 .
7 Co 4a 11 N 4a 1.92 .
7 Co 4a 12 N 4a 1.69 .
7 Co 4a 13 N 4a 2.09 .
7 Co 4a 14 N 4a 3.91 .
7 Co 4a 15 N 4a 3.33 .
7 Co 4a 16 N 4a 1.71 .
8 Co 4a 9 N 4a 3.88 .
8 Co 4a 10 N 4a 3.45 .
8 Co 4a 11 N 4a 1.69 .
8 Co 4a 12 N 4a 1.92 .
8 Co 4a 13 N 4a 3.91 .
8 Co 4a 14 N 4a 2.09 .
8 Co 4a 15 N 4a 1.71 .
8 Co 4a 16 N 4a 3.33 .
9 N 4a 10 N 4a 3.05 .
9 N 4a 11 N 4a 4.41 .
9 N 4a 12 N 4a 3.46 .
9 N 4a 13 N 4a 2.42 .
9 N 4a 14 N 4a 2.97 .
9 N 4a 15 N 4a 3.21 .
9 N 4a 16 N 4a 3.16 .
10 N 4a 11 N 4a 3.46 .
10 N 4a 12 N 4a 4.41 .
10 N 4a 13 N 4a 2.97 .
10 N 4a 14 N 4a 2.42 .
10 N 4a 15 N 4a 3.16 .
10 N 4a 16 N 4a 3.21 .
11 N 4a 12 N 4a 3.05 .
11 N 4a 13 N 4a 3.21 .
11 N 4a 14 N 4a 3.16 .
11 N 4a 15 N 4a 2.42 .
11 N 4a 16 N 4a 2.97 .
12 N 4a 13 N 4a 3.16 .
12 N 4a 14 N 4a 3.21 .
12 N 4a 15 N 4a 2.97 .
12 N 4a 16 N 4a 2.42 .
13 N 4a 14 N 4a 3.37 .
13 N 4a 15 N 4a 4.15 .
13 N 4a 16 N 4a 3.33 .
14 N 4a 15 N 4a 3.33 .
14 N 4a 16 N 4a 4.15 .
15 N 4a 16 N 4a 3.37 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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

Materials Project: mp-1245979
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