Material:

Co2CuN2

ID:

MMD-1931

Explore database:

Compounds with the same formula: Co2CuN2 (2 entries 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

Co2CuN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.7629

b (Å)

11.8886

c (Å)

2.8159

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

92.494

Density (g/cm3)

7.520

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

387.8 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: Co2CuN2

2 entries 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

Ferromagnetic

Total magnetic moment

0.04 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 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 Co 4e 0.500000 0.281140 0.836718 0.01 . .
2 Co 4e 0.500000 0.281140 0.163282 0.01 . .
3 Co 4e 0.000000 0.718860 0.663282 0.01 . .
4 Co 4e 0.000000 0.718860 0.336718 0.01 . .
5 Cu 2a 0.500000 0.240096 0.500000 0.00 . .
6 Cu 2a 0.000000 0.759904 0.000000 0.00 . .
7 N 4e 0.500000 0.267917 0.337131 0.00 . .
8 N 4e 0.500000 0.267917 0.662869 0.00 . .
9 N 4e 0.000000 0.732083 0.162869 0.00 . .
10 N 4e 0.000000 0.732083 0.837131 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 4e 2 Co 4e 0.92 .
1 Co 4e 3 Co 4e 5.41 .
1 Co 4e 4 Co 4e 5.57 .
1 Co 4e 5 Cu 2a 1.07 .
1 Co 4e 6 Cu 2a 5.88 .
1 Co 4e 7 N 4e 1.42 .
1 Co 4e 8 N 4e 0.51 .
1 Co 4e 9 N 4e 5.61 .
1 Co 4e 10 N 4e 5.54 .
2 Co 4e 3 Co 4e 5.57 .
2 Co 4e 4 Co 4e 5.41 .
2 Co 4e 5 Cu 2a 1.07 .
2 Co 4e 6 Cu 2a 5.88 .
2 Co 4e 7 N 4e 0.51 .
2 Co 4e 8 N 4e 1.42 .
2 Co 4e 9 N 4e 5.54 .
2 Co 4e 10 N 4e 5.61 .
3 Co 4e 4 Co 4e 0.92 .
3 Co 4e 5 Cu 2a 5.88 .
3 Co 4e 6 Cu 2a 1.07 .
3 Co 4e 7 N 4e 5.61 .
3 Co 4e 8 N 4e 5.54 .
3 Co 4e 9 N 4e 1.42 .
3 Co 4e 10 N 4e 0.51 .
4 Co 4e 5 Cu 2a 5.88 .
4 Co 4e 6 Cu 2a 1.07 .
4 Co 4e 7 N 4e 5.54 .
4 Co 4e 8 N 4e 5.61 .
4 Co 4e 9 N 4e 0.51 .
4 Co 4e 10 N 4e 1.42 .
5 Cu 2a 6 Cu 2a 6.04 .
5 Cu 2a 7 N 4e 0.57 .
5 Cu 2a 8 N 4e 0.57 .
5 Cu 2a 9 N 4e 6.08 .
5 Cu 2a 10 N 4e 6.08 .
6 Cu 2a 7 N 4e 6.08 .
6 Cu 2a 8 N 4e 6.08 .
6 Cu 2a 9 N 4e 0.57 .
6 Cu 2a 10 N 4e 0.57 .
7 N 4e 8 N 4e 0.92 .
7 N 4e 9 N 4e 5.71 .
7 N 4e 10 N 4e 5.86 .
8 N 4e 9 N 4e 5.86 .
8 N 4e 10 N 4e 5.71 .
9 N 4e 10 N 4e 0.92 .
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-1246956
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