Material:

Zn5CoN4

ID:

MMD-1941

Explore database:

Compounds with the same formula: Zn5CoN4 (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

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Zn5CoN4

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.5322

b (Å)

7.3264

c (Å)

4.9857

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

238.604

Density (g/cm3)

6.152

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

282.9 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: Zn5CoN4

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

Ferromagnetic

Total magnetic moment

5.87 μB/cell

Averaged magnetic moment

0.29 μB/atom

Magnetic polarization, Js = μ0Ms

0.29 T (= 230.8 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 Zn 8g 0.747141 0.249517 0.316277 0.01 . .
2 Zn 8g 0.747141 0.249517 0.683723 0.01 . .
3 Zn 8g 0.747141 0.750483 0.316277 0.01 . .
4 Zn 8g 0.747141 0.750483 0.683723 0.01 . .
5 Zn 8g 0.252859 0.250483 0.183723 0.01 . .
6 Zn 8g 0.252859 0.250483 0.816277 0.01 . .
7 Zn 8g 0.252859 0.749517 0.183723 0.01 . .
8 Zn 8g 0.252859 0.749517 0.816277 0.01 . .
9 Zn 2a 0.267513 0.500000 0.500000 0.02 . .
10 Zn 2a 0.732487 0.000000 0.000000 0.02 . .
11 Co 2b 0.271843 0.000000 0.500000 2.09 . .
12 Co 2b 0.728157 0.500000 0.000000 2.09 . .
13 N 4e 0.041447 0.756432 0.500000 0.11 . .
14 N 4e 0.041447 0.243568 0.500000 0.11 . .
15 N 4e 0.958553 0.743568 0.000000 0.11 . .
16 N 4e 0.958553 0.256432 0.000000 0.11 . .
17 N 4f 0.503754 0.500000 0.248636 0.08 . .
18 N 4f 0.503754 0.500000 0.751364 0.08 . .
19 N 4f 0.496246 0.000000 0.251364 0.08 . .
20 N 4f 0.496246 0.000000 0.748636 0.08 . .
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 8g 2 Zn 8g 1.83 .
1 Zn 8g 3 Zn 8g 3.66 .
1 Zn 8g 4 Zn 8g 4.09 .
1 Zn 8g 5 Zn 8g 3.30 .
1 Zn 8g 6 Zn 8g 4.08 .
1 Zn 8g 7 Zn 8g 4.93 .
1 Zn 8g 8 Zn 8g 5.48 .
1 Zn 8g 9 Zn 2a 3.74 .
1 Zn 8g 10 Zn 2a 2.42 .
1 Zn 8g 11 Co 2b 3.72 .
1 Zn 8g 12 Co 2b 2.42 .
1 Zn 8g 13 N 4e 4.19 .
1 Zn 8g 14 N 4e 2.13 .
1 Zn 8g 15 N 4e 4.18 .
1 Zn 8g 16 N 4e 2.10 .
1 Zn 8g 17 N 4f 2.45 .
1 Zn 8g 18 N 4f 3.26 .
1 Zn 8g 19 N 4f 2.48 .
1 Zn 8g 20 N 4f 3.27 .
2 Zn 8g 3 Zn 8g 4.09 .
2 Zn 8g 4 Zn 8g 3.66 .
2 Zn 8g 5 Zn 8g 4.08 .
2 Zn 8g 6 Zn 8g 3.30 .
2 Zn 8g 7 Zn 8g 5.48 .
2 Zn 8g 8 Zn 8g 4.93 .
2 Zn 8g 9 Zn 2a 3.74 .
2 Zn 8g 10 Zn 2a 2.42 .
2 Zn 8g 11 Co 2b 3.72 .
2 Zn 8g 12 Co 2b 2.42 .
2 Zn 8g 13 N 4e 4.19 .
2 Zn 8g 14 N 4e 2.13 .
2 Zn 8g 15 N 4e 4.18 .
2 Zn 8g 16 N 4e 2.10 .
2 Zn 8g 17 N 4f 3.26 .
2 Zn 8g 18 N 4f 2.45 .
2 Zn 8g 19 N 4f 3.27 .
2 Zn 8g 20 N 4f 2.48 .
3 Zn 8g 4 Zn 8g 1.83 .
3 Zn 8g 5 Zn 8g 4.93 .
3 Zn 8g 6 Zn 8g 5.48 .
3 Zn 8g 7 Zn 8g 3.30 .
3 Zn 8g 8 Zn 8g 4.08 .
3 Zn 8g 9 Zn 2a 3.74 .
3 Zn 8g 10 Zn 2a 2.42 .
3 Zn 8g 11 Co 2b 3.72 .
3 Zn 8g 12 Co 2b 2.42 .
3 Zn 8g 13 N 4e 2.13 .
3 Zn 8g 14 N 4e 4.19 .
3 Zn 8g 15 N 4e 2.10 .
3 Zn 8g 16 N 4e 4.18 .
3 Zn 8g 17 N 4f 2.45 .
3 Zn 8g 18 N 4f 3.26 .
3 Zn 8g 19 N 4f 2.48 .
3 Zn 8g 20 N 4f 3.27 .
4 Zn 8g 5 Zn 8g 5.48 .
4 Zn 8g 6 Zn 8g 4.93 .
4 Zn 8g 7 Zn 8g 4.08 .
4 Zn 8g 8 Zn 8g 3.30 .
4 Zn 8g 9 Zn 2a 3.74 .
4 Zn 8g 10 Zn 2a 2.42 .
4 Zn 8g 11 Co 2b 3.72 .
4 Zn 8g 12 Co 2b 2.42 .
4 Zn 8g 13 N 4e 2.13 .
4 Zn 8g 14 N 4e 4.19 .
4 Zn 8g 15 N 4e 2.10 .
4 Zn 8g 16 N 4e 4.18 .
4 Zn 8g 17 N 4f 3.26 .
4 Zn 8g 18 N 4f 2.45 .
4 Zn 8g 19 N 4f 3.27 .
4 Zn 8g 20 N 4f 2.48 .
5 Zn 8g 6 Zn 8g 1.83 .
5 Zn 8g 7 Zn 8g 3.66 .
5 Zn 8g 8 Zn 8g 4.09 .
5 Zn 8g 9 Zn 2a 2.42 .
5 Zn 8g 10 Zn 2a 3.74 .
5 Zn 8g 11 Co 2b 2.42 .
5 Zn 8g 12 Co 2b 3.72 .
5 Zn 8g 13 N 4e 4.18 .
5 Zn 8g 14 N 4e 2.10 .
5 Zn 8g 15 N 4e 4.19 .
5 Zn 8g 16 N 4e 2.13 .
5 Zn 8g 17 N 4f 2.48 .
5 Zn 8g 18 N 4f 3.27 .
5 Zn 8g 19 N 4f 2.45 .
5 Zn 8g 20 N 4f 3.26 .
6 Zn 8g 7 Zn 8g 4.09 .
6 Zn 8g 8 Zn 8g 3.66 .
6 Zn 8g 9 Zn 2a 2.42 .
6 Zn 8g 10 Zn 2a 3.74 .
6 Zn 8g 11 Co 2b 2.42 .
6 Zn 8g 12 Co 2b 3.72 .
6 Zn 8g 13 N 4e 4.18 .
6 Zn 8g 14 N 4e 2.10 .
6 Zn 8g 15 N 4e 4.19 .
6 Zn 8g 16 N 4e 2.13 .
6 Zn 8g 17 N 4f 3.27 .
6 Zn 8g 18 N 4f 2.48 .
6 Zn 8g 19 N 4f 3.26 .
6 Zn 8g 20 N 4f 2.45 .
7 Zn 8g 8 Zn 8g 1.83 .
7 Zn 8g 9 Zn 2a 2.42 .
7 Zn 8g 10 Zn 2a 3.74 .
7 Zn 8g 11 Co 2b 2.42 .
7 Zn 8g 12 Co 2b 3.72 .
7 Zn 8g 13 N 4e 2.10 .
7 Zn 8g 14 N 4e 4.18 .
7 Zn 8g 15 N 4e 2.13 .
7 Zn 8g 16 N 4e 4.19 .
7 Zn 8g 17 N 4f 2.48 .
7 Zn 8g 18 N 4f 3.27 .
7 Zn 8g 19 N 4f 2.45 .
7 Zn 8g 20 N 4f 3.26 .
8 Zn 8g 9 Zn 2a 2.42 .
8 Zn 8g 10 Zn 2a 3.74 .
8 Zn 8g 11 Co 2b 2.42 .
8 Zn 8g 12 Co 2b 3.72 .
8 Zn 8g 13 N 4e 2.10 .
8 Zn 8g 14 N 4e 4.18 .
8 Zn 8g 15 N 4e 2.13 .
8 Zn 8g 16 N 4e 4.19 .
8 Zn 8g 17 N 4f 3.27 .
8 Zn 8g 18 N 4f 2.48 .
8 Zn 8g 19 N 4f 3.26 .
8 Zn 8g 20 N 4f 2.45 .
9 Zn 2a 10 Zn 2a 5.37 .
9 Zn 2a 11 Co 2b 3.66 .
9 Zn 2a 12 Co 2b 3.91 .
9 Zn 2a 13 N 4e 2.39 .
9 Zn 2a 14 N 4e 2.39 .
9 Zn 2a 15 N 4e 3.67 .
9 Zn 2a 16 N 4e 3.67 .
9 Zn 2a 17 N 4f 1.99 .
9 Zn 2a 18 N 4f 1.99 .
9 Zn 2a 19 N 4f 4.15 .
9 Zn 2a 20 N 4f 4.15 .
10 Zn 2a 11 Co 2b 3.91 .
10 Zn 2a 12 Co 2b 3.66 .
10 Zn 2a 13 N 4e 3.67 .
10 Zn 2a 14 N 4e 3.67 .
10 Zn 2a 15 N 4e 2.39 .
10 Zn 2a 16 N 4e 2.39 .
10 Zn 2a 17 N 4f 4.15 .
10 Zn 2a 18 N 4f 4.15 .
10 Zn 2a 19 N 4f 1.99 .
10 Zn 2a 20 N 4f 1.99 .
11 Co 2b 12 Co 2b 5.34 .
11 Co 2b 13 N 4e 2.33 .
11 Co 2b 14 N 4e 2.33 .
11 Co 2b 15 N 4e 3.73 .
11 Co 2b 16 N 4e 3.73 .
11 Co 2b 17 N 4f 4.16 .
11 Co 2b 18 N 4f 4.16 .
11 Co 2b 19 N 4f 1.92 .
11 Co 2b 20 N 4f 1.92 .
12 Co 2b 13 N 4e 3.73 .
12 Co 2b 14 N 4e 3.73 .
12 Co 2b 15 N 4e 2.33 .
12 Co 2b 16 N 4e 2.33 .
12 Co 2b 17 N 4f 1.92 .
12 Co 2b 18 N 4f 1.92 .
12 Co 2b 19 N 4f 4.16 .
12 Co 2b 20 N 4f 4.16 .
13 N 4e 14 N 4e 3.57 .
13 N 4e 15 N 4e 2.55 .
13 N 4e 16 N 4e 4.46 .
13 N 4e 17 N 4f 3.77 .
13 N 4e 18 N 4f 3.77 .
13 N 4e 19 N 4f 3.68 .
13 N 4e 20 N 4f 3.68 .
14 N 4e 15 N 4e 4.46 .
14 N 4e 16 N 4e 2.55 .
14 N 4e 17 N 4f 3.77 .
14 N 4e 18 N 4f 3.77 .
14 N 4e 19 N 4f 3.68 .
14 N 4e 20 N 4f 3.68 .
15 N 4e 16 N 4e 3.57 .
15 N 4e 17 N 4f 3.68 .
15 N 4e 18 N 4f 3.68 .
15 N 4e 19 N 4f 3.77 .
15 N 4e 20 N 4f 3.77 .
16 N 4e 17 N 4f 3.68 .
16 N 4e 18 N 4f 3.68 .
16 N 4e 19 N 4f 3.77 .
16 N 4e 20 N 4f 3.77 .
17 N 4f 18 N 4f 2.48 .
17 N 4f 19 N 4f 3.66 .
17 N 4f 20 N 4f 4.43 .
18 N 4f 19 N 4f 4.43 .
18 N 4f 20 N 4f 3.66 .
19 N 4f 20 N 4f 2.48 .
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:


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-1247475
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