Material:

Co5CuN4

ID:

MMD-1943

Explore database:

Compounds with the same formula: Co5CuN4 (1 entry found)
Compounds with the same elements: Co-Cu-N (3 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

Co5CuN4

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)

5.6135

b (Å)

8.5027

c (Å)

4.1666

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.873

Density (g/cm3)

6.918

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

258.6 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: Co5CuN4

1 entry found

Compounds with the same elements: Co-Cu-N

3 entries found

Binary compounds in Co-Cu system

1 entry found

Binary compounds in Co-N system

183 entries found

Binary compounds in Cu-N system

No 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 Co 8g 0.732240 0.228500 0.334851 0.00 . .
2 Co 8g 0.732240 0.228500 0.665149 0.00 . .
3 Co 8g 0.732240 0.771500 0.334851 0.00 . .
4 Co 8g 0.732240 0.771500 0.665149 0.00 . .
5 Co 8g 0.267760 0.271500 0.165149 0.00 . .
6 Co 8g 0.267760 0.271500 0.834851 0.00 . .
7 Co 8g 0.267760 0.728500 0.165149 0.00 . .
8 Co 8g 0.267760 0.728500 0.834851 0.00 . .
9 Co 2a 0.291186 0.500000 0.500000 -0.00 . .
10 Co 2a 0.708814 0.000000 0.000000 -0.00 . .
11 Cu 2b 0.280940 0.000000 0.500000 -0.00 . .
12 Cu 2b 0.719060 0.500000 0.000000 -0.00 . .
13 N 4e 0.991242 0.734038 0.500000 -0.00 . .
14 N 4e 0.991242 0.265962 0.500000 -0.00 . .
15 N 4e 0.008758 0.765962 0.000000 -0.00 . .
16 N 4e 0.008758 0.234038 0.000000 -0.00 . .
17 N 4f 0.485669 0.500000 0.297363 0.00 . .
18 N 4f 0.485669 0.500000 0.702637 0.00 . .
19 N 4f 0.514331 0.000000 0.202637 0.00 . .
20 N 4f 0.514331 0.000000 0.797363 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 Co 8g 2 Co 8g 1.38 .
1 Co 8g 3 Co 8g 3.89 .
1 Co 8g 4 Co 8g 4.12 .
1 Co 8g 5 Co 8g 2.73 .
1 Co 8g 6 Co 8g 3.36 .
1 Co 8g 7 Co 8g 5.04 .
1 Co 8g 8 Co 8g 5.40 .
1 Co 8g 9 Co 2a 3.45 .
1 Co 8g 10 Co 2a 2.40 .
1 Co 8g 11 Cu 2b 3.27 .
1 Co 8g 12 Cu 2b 2.70 .
1 Co 8g 13 N 4e 4.50 .
1 Co 8g 14 N 4e 1.64 .
1 Co 8g 15 N 4e 4.45 .
1 Co 8g 16 N 4e 2.09 .
1 Co 8g 17 N 4f 2.70 .
1 Co 8g 18 N 4f 3.10 .
1 Co 8g 19 N 4f 2.36 .
1 Co 8g 20 N 4f 3.00 .
2 Co 8g 3 Co 8g 4.12 .
2 Co 8g 4 Co 8g 3.89 .
2 Co 8g 5 Co 8g 3.36 .
2 Co 8g 6 Co 8g 2.73 .
2 Co 8g 7 Co 8g 5.40 .
2 Co 8g 8 Co 8g 5.04 .
2 Co 8g 9 Co 2a 3.45 .
2 Co 8g 10 Co 2a 2.40 .
2 Co 8g 11 Cu 2b 3.27 .
2 Co 8g 12 Cu 2b 2.70 .
2 Co 8g 13 N 4e 4.50 .
2 Co 8g 14 N 4e 1.64 .
2 Co 8g 15 N 4e 4.45 .
2 Co 8g 16 N 4e 2.09 .
2 Co 8g 17 N 4f 3.10 .
2 Co 8g 18 N 4f 2.70 .
2 Co 8g 19 N 4f 3.00 .
2 Co 8g 20 N 4f 2.36 .
3 Co 8g 4 Co 8g 1.38 .
3 Co 8g 5 Co 8g 5.04 .
3 Co 8g 6 Co 8g 5.40 .
3 Co 8g 7 Co 8g 2.73 .
3 Co 8g 8 Co 8g 3.36 .
3 Co 8g 9 Co 2a 3.45 .
3 Co 8g 10 Co 2a 2.40 .
3 Co 8g 11 Cu 2b 3.27 .
3 Co 8g 12 Cu 2b 2.70 .
3 Co 8g 13 N 4e 1.64 .
3 Co 8g 14 N 4e 4.50 .
3 Co 8g 15 N 4e 2.09 .
3 Co 8g 16 N 4e 4.45 .
3 Co 8g 17 N 4f 2.70 .
3 Co 8g 18 N 4f 3.10 .
3 Co 8g 19 N 4f 2.36 .
3 Co 8g 20 N 4f 3.00 .
4 Co 8g 5 Co 8g 5.40 .
4 Co 8g 6 Co 8g 5.04 .
4 Co 8g 7 Co 8g 3.36 .
4 Co 8g 8 Co 8g 2.73 .
4 Co 8g 9 Co 2a 3.45 .
4 Co 8g 10 Co 2a 2.40 .
4 Co 8g 11 Cu 2b 3.27 .
4 Co 8g 12 Cu 2b 2.70 .
4 Co 8g 13 N 4e 1.64 .
4 Co 8g 14 N 4e 4.50 .
4 Co 8g 15 N 4e 2.09 .
4 Co 8g 16 N 4e 4.45 .
4 Co 8g 17 N 4f 3.10 .
4 Co 8g 18 N 4f 2.70 .
4 Co 8g 19 N 4f 3.00 .
4 Co 8g 20 N 4f 2.36 .
5 Co 8g 6 Co 8g 1.38 .
5 Co 8g 7 Co 8g 3.89 .
5 Co 8g 8 Co 8g 4.12 .
5 Co 8g 9 Co 2a 2.40 .
5 Co 8g 10 Co 2a 3.45 .
5 Co 8g 11 Cu 2b 2.70 .
5 Co 8g 12 Cu 2b 3.27 .
5 Co 8g 13 N 4e 4.45 .
5 Co 8g 14 N 4e 2.09 .
5 Co 8g 15 N 4e 4.50 .
5 Co 8g 16 N 4e 1.64 .
5 Co 8g 17 N 4f 2.36 .
5 Co 8g 18 N 4f 3.00 .
5 Co 8g 19 N 4f 2.70 .
5 Co 8g 20 N 4f 3.10 .
6 Co 8g 7 Co 8g 4.12 .
6 Co 8g 8 Co 8g 3.89 .
6 Co 8g 9 Co 2a 2.40 .
6 Co 8g 10 Co 2a 3.45 .
6 Co 8g 11 Cu 2b 2.70 .
6 Co 8g 12 Cu 2b 3.27 .
6 Co 8g 13 N 4e 4.45 .
6 Co 8g 14 N 4e 2.09 .
6 Co 8g 15 N 4e 4.50 .
6 Co 8g 16 N 4e 1.64 .
6 Co 8g 17 N 4f 3.00 .
6 Co 8g 18 N 4f 2.36 .
6 Co 8g 19 N 4f 3.10 .
6 Co 8g 20 N 4f 2.70 .
7 Co 8g 8 Co 8g 1.38 .
7 Co 8g 9 Co 2a 2.40 .
7 Co 8g 10 Co 2a 3.45 .
7 Co 8g 11 Cu 2b 2.70 .
7 Co 8g 12 Cu 2b 3.27 .
7 Co 8g 13 N 4e 2.09 .
7 Co 8g 14 N 4e 4.45 .
7 Co 8g 15 N 4e 1.64 .
7 Co 8g 16 N 4e 4.50 .
7 Co 8g 17 N 4f 2.36 .
7 Co 8g 18 N 4f 3.00 .
7 Co 8g 19 N 4f 2.70 .
7 Co 8g 20 N 4f 3.10 .
8 Co 8g 9 Co 2a 2.40 .
8 Co 8g 10 Co 2a 3.45 .
8 Co 8g 11 Cu 2b 2.70 .
8 Co 8g 12 Cu 2b 3.27 .
8 Co 8g 13 N 4e 2.09 .
8 Co 8g 14 N 4e 4.45 .
8 Co 8g 15 N 4e 1.64 .
8 Co 8g 16 N 4e 4.50 .
8 Co 8g 17 N 4f 3.00 .
8 Co 8g 18 N 4f 2.36 .
8 Co 8g 19 N 4f 3.10 .
8 Co 8g 20 N 4f 2.70 .
9 Co 2a 10 Co 2a 5.28 .
9 Co 2a 11 Cu 2b 4.25 .
9 Co 2a 12 Cu 2b 3.18 .
9 Co 2a 13 N 4e 2.61 .
9 Co 2a 14 N 4e 2.61 .
9 Co 2a 15 N 4e 3.46 .
9 Co 2a 16 N 4e 3.46 .
9 Co 2a 17 N 4f 1.38 .
9 Co 2a 18 N 4f 1.38 .
9 Co 2a 19 N 4f 4.60 .
9 Co 2a 20 N 4f 4.60 .
10 Co 2a 11 Cu 2b 3.18 .
10 Co 2a 12 Cu 2b 4.25 .
10 Co 2a 13 N 4e 3.46 .
10 Co 2a 14 N 4e 3.46 .
10 Co 2a 15 N 4e 2.61 .
10 Co 2a 16 N 4e 2.61 .
10 Co 2a 17 N 4f 4.60 .
10 Co 2a 18 N 4f 4.60 .
10 Co 2a 19 N 4f 1.38 .
10 Co 2a 20 N 4f 1.38 .
11 Cu 2b 12 Cu 2b 5.34 .
11 Cu 2b 13 N 4e 2.79 .
11 Cu 2b 14 N 4e 2.79 .
11 Cu 2b 15 N 4e 3.26 .
11 Cu 2b 16 N 4e 3.26 .
11 Cu 2b 17 N 4f 4.48 .
11 Cu 2b 18 N 4f 4.48 .
11 Cu 2b 19 N 4f 1.80 .
11 Cu 2b 20 N 4f 1.80 .
12 Cu 2b 13 N 4e 3.26 .
12 Cu 2b 14 N 4e 3.26 .
12 Cu 2b 15 N 4e 2.79 .
12 Cu 2b 16 N 4e 2.79 .
12 Cu 2b 17 N 4f 1.80 .
12 Cu 2b 18 N 4f 1.80 .
12 Cu 2b 19 N 4f 4.48 .
12 Cu 2b 20 N 4f 4.48 .
13 N 4e 14 N 4e 3.98 .
13 N 4e 15 N 4e 2.10 .
13 N 4e 16 N 4e 4.74 .
13 N 4e 17 N 4f 3.52 .
13 N 4e 18 N 4f 3.52 .
13 N 4e 19 N 4f 3.72 .
13 N 4e 20 N 4f 3.72 .
14 N 4e 15 N 4e 4.74 .
14 N 4e 16 N 4e 2.10 .
14 N 4e 17 N 4f 3.52 .
14 N 4e 18 N 4f 3.52 .
14 N 4e 19 N 4f 3.72 .
14 N 4e 20 N 4f 3.72 .
15 N 4e 16 N 4e 3.98 .
15 N 4e 17 N 4f 3.72 .
15 N 4e 18 N 4f 3.72 .
15 N 4e 19 N 4f 3.52 .
15 N 4e 20 N 4f 3.52 .
16 N 4e 17 N 4f 3.72 .
16 N 4e 18 N 4f 3.72 .
16 N 4e 19 N 4f 3.52 .
16 N 4e 20 N 4f 3.52 .
17 N 4f 18 N 4f 1.69 .
17 N 4f 19 N 4f 4.27 .
17 N 4f 20 N 4f 4.74 .
18 N 4f 19 N 4f 4.74 .
18 N 4f 20 N 4f 4.27 .
19 N 4f 20 N 4f 1.69 .
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-1247509
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