Material:

GaCoN2

ID:

MMD-1895

Explore database:

Compounds with the same formula: GaCoN2 (1 entry found)
Compounds with the same elements: Ga-Co-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

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

GaCoN2

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)

5.4980

b (Å)

6.3136

c (Å)

5.0293

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

174.578

Density (g/cm3)

5.961

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

146.8 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: GaCoN2

1 entry found

Compounds with the same elements: Ga-Co-N

3 entries found

Binary compounds in Ga-Co system

5 entries found

Binary compounds in Ga-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

1.74 μB/cell

Averaged magnetic moment

0.11 μB/atom

Magnetic polarization, Js = μ0Ms

0.12 T (= 95.5 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 Ga 4a 0.004632 0.583222 0.373928 0.01 . .
2 Ga 4a 0.504632 0.416778 0.626072 0.01 . .
3 Ga 4a 0.504632 0.916778 0.873928 0.01 . .
4 Ga 4a 0.004632 0.083222 0.126072 0.01 . .
5 Co 4a 0.997596 0.581990 0.880021 0.33 . .
6 Co 4a 0.497596 0.418010 0.119979 0.33 . .
7 Co 4a 0.497596 0.918010 0.380021 0.33 . .
8 Co 4a 0.997596 0.081990 0.619979 0.33 . .
9 N 4a 0.400031 0.590233 0.366645 0.02 . .
10 N 4a 0.900031 0.409767 0.633355 0.02 . .
11 N 4a 0.900031 0.909767 0.866645 0.02 . .
12 N 4a 0.400031 0.090233 0.133355 0.02 . .
13 N 4a 0.367740 0.584712 0.878472 0.01 . .
14 N 4a 0.867740 0.415288 0.121528 0.01 . .
15 N 4a 0.867740 0.915288 0.378472 0.01 . .
16 N 4a 0.367740 0.084712 0.621528 0.01 . .
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 Ga 4a 2 Ga 4a 3.20 .
1 Ga 4a 3 Ga 4a 4.28 .
1 Ga 4a 4 Ga 4a 3.39 .
1 Ga 4a 5 Co 4a 2.48 .
1 Ga 4a 6 Co 4a 3.17 .
1 Ga 4a 7 Co 4a 3.44 .
1 Ga 4a 8 Co 4a 3.38 .
1 Ga 4a 9 N 4a 2.17 .
1 Ga 4a 10 N 4a 1.80 .
1 Ga 4a 11 N 4a 3.27 .
1 Ga 4a 12 N 4a 3.98 .
1 Ga 4a 13 N 4a 3.19 .
1 Ga 4a 14 N 4a 1.82 .
1 Ga 4a 15 N 4a 2.23 .
1 Ga 4a 16 N 4a 3.93 .
2 Ga 4a 3 Ga 4a 3.39 .
2 Ga 4a 4 Ga 4a 4.28 .
2 Ga 4a 5 Co 4a 3.17 .
2 Ga 4a 6 Co 4a 2.48 .
2 Ga 4a 7 Co 4a 3.38 .
2 Ga 4a 8 Co 4a 3.44 .
2 Ga 4a 9 N 4a 1.80 .
2 Ga 4a 10 N 4a 2.17 .
2 Ga 4a 11 N 4a 3.98 .
2 Ga 4a 12 N 4a 3.27 .
2 Ga 4a 13 N 4a 1.82 .
2 Ga 4a 14 N 4a 3.19 .
2 Ga 4a 15 N 4a 3.93 .
2 Ga 4a 16 N 4a 2.23 .
3 Ga 4a 4 Ga 4a 3.20 .
3 Ga 4a 5 Co 4a 3.44 .
3 Ga 4a 6 Co 4a 3.38 .
3 Ga 4a 7 Co 4a 2.48 .
3 Ga 4a 8 Co 4a 3.17 .
3 Ga 4a 9 N 4a 3.27 .
3 Ga 4a 10 N 4a 3.98 .
3 Ga 4a 11 N 4a 2.17 .
3 Ga 4a 12 N 4a 1.80 .
3 Ga 4a 13 N 4a 2.23 .
3 Ga 4a 14 N 4a 3.93 .
3 Ga 4a 15 N 4a 3.19 .
3 Ga 4a 16 N 4a 1.82 .
4 Ga 4a 5 Co 4a 3.38 .
4 Ga 4a 6 Co 4a 3.44 .
4 Ga 4a 7 Co 4a 3.17 .
4 Ga 4a 8 Co 4a 2.48 .
4 Ga 4a 9 N 4a 3.98 .
4 Ga 4a 10 N 4a 3.27 .
4 Ga 4a 11 N 4a 1.80 .
4 Ga 4a 12 N 4a 2.17 .
4 Ga 4a 13 N 4a 3.93 .
4 Ga 4a 14 N 4a 2.23 .
4 Ga 4a 15 N 4a 1.82 .
4 Ga 4a 16 N 4a 3.19 .
5 Co 4a 6 Co 4a 3.18 .
5 Co 4a 7 Co 4a 4.29 .
5 Co 4a 8 Co 4a 3.42 .
5 Co 4a 9 N 4a 3.30 .
5 Co 4a 10 N 4a 1.73 .
5 Co 4a 11 N 4a 2.14 .
5 Co 4a 12 N 4a 4.02 .
5 Co 4a 13 N 4a 2.04 .
5 Co 4a 14 N 4a 1.76 .
5 Co 4a 15 N 4a 3.35 .
5 Co 4a 16 N 4a 3.96 .
6 Co 4a 7 Co 4a 3.42 .
6 Co 4a 8 Co 4a 4.29 .
6 Co 4a 9 N 4a 1.73 .
6 Co 4a 10 N 4a 3.30 .
6 Co 4a 11 N 4a 4.02 .
6 Co 4a 12 N 4a 2.14 .
6 Co 4a 13 N 4a 1.76 .
6 Co 4a 14 N 4a 2.04 .
6 Co 4a 15 N 4a 3.96 .
6 Co 4a 16 N 4a 3.35 .
7 Co 4a 8 Co 4a 3.18 .
7 Co 4a 9 N 4a 2.14 .
7 Co 4a 10 N 4a 4.02 .
7 Co 4a 11 N 4a 3.30 .
7 Co 4a 12 N 4a 1.73 .
7 Co 4a 13 N 4a 3.35 .
7 Co 4a 14 N 4a 3.96 .
7 Co 4a 15 N 4a 2.04 .
7 Co 4a 16 N 4a 1.76 .
8 Co 4a 9 N 4a 4.02 .
8 Co 4a 10 N 4a 2.14 .
8 Co 4a 11 N 4a 1.73 .
8 Co 4a 12 N 4a 3.30 .
8 Co 4a 13 N 4a 3.96 .
8 Co 4a 14 N 4a 3.35 .
8 Co 4a 15 N 4a 1.76 .
8 Co 4a 16 N 4a 2.04 .
9 N 4a 10 N 4a 3.26 .
9 N 4a 11 N 4a 4.24 .
9 N 4a 12 N 4a 3.37 .
9 N 4a 13 N 4a 2.46 .
9 N 4a 14 N 4a 3.06 .
9 N 4a 15 N 4a 3.29 .
9 N 4a 16 N 4a 3.38 .
10 N 4a 11 N 4a 3.37 .
10 N 4a 12 N 4a 4.24 .
10 N 4a 13 N 4a 3.06 .
10 N 4a 14 N 4a 2.46 .
10 N 4a 15 N 4a 3.38 .
10 N 4a 16 N 4a 3.29 .
11 N 4a 12 N 4a 3.26 .
11 N 4a 13 N 4a 3.29 .
11 N 4a 14 N 4a 3.38 .
11 N 4a 15 N 4a 2.46 .
11 N 4a 16 N 4a 3.06 .
12 N 4a 13 N 4a 3.38 .
12 N 4a 14 N 4a 3.29 .
12 N 4a 15 N 4a 3.06 .
12 N 4a 16 N 4a 2.46 .
13 N 4a 14 N 4a 3.19 .
13 N 4a 15 N 4a 4.27 .
13 N 4a 16 N 4a 3.41 .
14 N 4a 15 N 4a 3.41 .
14 N 4a 16 N 4a 4.27 .
15 N 4a 16 N 4a 3.19 .
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-1245681
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