Material:

Ga2CoN3

ID:

MMD-1902

Explore database:

Compounds with the same formula: Ga2CoN3 (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

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

Ga2CoN3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

9.6665

b (Å)

5.4759

c (Å)

5.1482

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

272.509

Density (g/cm3)

5.860

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

1.4 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: Ga2CoN3

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

8.49 μB/cell

Averaged magnetic moment

0.35 μB/atom

Magnetic polarization, Js = μ0Ms

0.36 T (= 286.5 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 8b 0.665673 0.666667 0.993736 0.01 . .
2 Ga 8b 0.165673 0.833311 0.993736 0.01 . .
3 Ga 8b 0.834327 0.833311 0.493736 0.01 . .
4 Ga 8b 0.334327 0.666667 0.493736 0.01 . .
5 Ga 8b 0.165673 0.166689 0.993736 0.01 . .
6 Ga 8b 0.665673 0.333333 0.993736 0.01 . .
7 Ga 8b 0.334327 0.333333 0.493736 0.01 . .
8 Ga 8b 0.834327 0.166689 0.493736 0.01 . .
9 Co 4a 0.653964 0.000000 0.993709 1.52 . .
10 Co 4a 0.346036 0.000000 0.493709 1.52 . .
11 Co 4a 0.153964 0.500000 0.993709 1.52 . .
12 Co 4a 0.846036 0.500000 0.493709 1.52 . .
13 N 8b 0.673378 0.664839 0.374790 0.08 . .
14 N 8b 0.173378 0.835161 0.374790 0.08 . .
15 N 8b 0.826622 0.835161 0.874790 0.08 . .
16 N 8b 0.326622 0.664839 0.874790 0.08 . .
17 N 8b 0.665229 0.000000 0.357240 0.04 . .
18 N 8b 0.334771 0.000000 0.857240 0.04 . .
19 N 8b 0.173378 0.164839 0.374790 0.08 . .
20 N 8b 0.673378 0.335161 0.374790 0.08 . .
21 N 4a 0.326622 0.335161 0.874790 0.08 . .
22 N 4a 0.826622 0.164839 0.874790 0.08 . .
23 N 4a 0.165229 0.500000 0.357240 0.04 . .
24 N 4a 0.834771 0.500000 0.857240 0.04 . .
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 8b 2 Ga 8b 4.92 .
1 Ga 8b 3 Ga 8b 3.18 .
1 Ga 8b 4 Ga 8b 4.11 .
1 Ga 8b 5 Ga 8b 5.55 .
1 Ga 8b 6 Ga 8b 1.83 .
1 Ga 8b 7 Ga 8b 4.50 .
1 Ga 8b 8 Ga 8b 4.10 .
1 Ga 8b 9 Co 4a 1.83 .
1 Ga 8b 10 Co 4a 4.42 .
1 Ga 8b 11 Co 4a 4.81 .
1 Ga 8b 12 Co 4a 3.24 .
1 Ga 8b 13 N 8b 1.96 .
1 Ga 8b 14 N 8b 5.23 .
1 Ga 8b 15 N 8b 1.91 .
1 Ga 8b 16 N 8b 3.33 .
1 Ga 8b 17 N 8b 2.61 .
1 Ga 8b 18 N 8b 3.75 .
1 Ga 8b 19 N 8b 5.83 .
1 Ga 8b 20 N 8b 2.67 .
1 Ga 8b 21 N 4a 3.80 .
1 Ga 8b 22 N 4a 3.20 .
1 Ga 8b 23 N 4a 5.26 .
1 Ga 8b 24 N 4a 2.00 .
2 Ga 8b 3 Ga 8b 4.11 .
2 Ga 8b 4 Ga 8b 3.18 .
2 Ga 8b 5 Ga 8b 1.83 .
2 Ga 8b 6 Ga 8b 5.55 .
2 Ga 8b 7 Ga 8b 4.10 .
2 Ga 8b 8 Ga 8b 4.50 .
2 Ga 8b 9 Co 4a 4.81 .
2 Ga 8b 10 Co 4a 3.24 .
2 Ga 8b 11 Co 4a 1.83 .
2 Ga 8b 12 Co 4a 4.42 .
2 Ga 8b 13 N 8b 5.23 .
2 Ga 8b 14 N 8b 1.96 .
2 Ga 8b 15 N 8b 3.33 .
2 Ga 8b 16 N 8b 1.91 .
2 Ga 8b 17 N 8b 5.26 .
2 Ga 8b 18 N 8b 2.00 .
2 Ga 8b 19 N 8b 2.67 .
2 Ga 8b 20 N 8b 5.83 .
2 Ga 8b 21 N 4a 3.20 .
2 Ga 8b 22 N 4a 3.80 .
2 Ga 8b 23 N 4a 2.61 .
2 Ga 8b 24 N 4a 3.75 .
3 Ga 8b 4 Ga 8b 4.92 .
3 Ga 8b 5 Ga 8b 4.50 .
3 Ga 8b 6 Ga 8b 4.10 .
3 Ga 8b 7 Ga 8b 5.55 .
3 Ga 8b 8 Ga 8b 1.83 .
3 Ga 8b 9 Co 4a 3.24 .
3 Ga 8b 10 Co 4a 4.81 .
3 Ga 8b 11 Co 4a 4.42 .
3 Ga 8b 12 Co 4a 1.83 .
3 Ga 8b 13 N 8b 1.91 .
3 Ga 8b 14 N 8b 3.33 .
3 Ga 8b 15 N 8b 1.96 .
3 Ga 8b 16 N 8b 5.23 .
3 Ga 8b 17 N 8b 2.00 .
3 Ga 8b 18 N 8b 5.26 .
3 Ga 8b 19 N 8b 3.80 .
3 Ga 8b 20 N 8b 3.20 .
3 Ga 8b 21 N 4a 5.83 .
3 Ga 8b 22 N 4a 2.67 .
3 Ga 8b 23 N 4a 3.75 .
3 Ga 8b 24 N 4a 2.61 .
4 Ga 8b 5 Ga 8b 4.10 .
4 Ga 8b 6 Ga 8b 4.50 .
4 Ga 8b 7 Ga 8b 1.83 .
4 Ga 8b 8 Ga 8b 5.55 .
4 Ga 8b 9 Co 4a 4.42 .
4 Ga 8b 10 Co 4a 1.83 .
4 Ga 8b 11 Co 4a 3.24 .
4 Ga 8b 12 Co 4a 4.81 .
4 Ga 8b 13 N 8b 3.33 .
4 Ga 8b 14 N 8b 1.91 .
4 Ga 8b 15 N 8b 5.23 .
4 Ga 8b 16 N 8b 1.96 .
4 Ga 8b 17 N 8b 3.75 .
4 Ga 8b 18 N 8b 2.61 .
4 Ga 8b 19 N 8b 3.20 .
4 Ga 8b 20 N 8b 3.80 .
4 Ga 8b 21 N 4a 2.67 .
4 Ga 8b 22 N 4a 5.83 .
4 Ga 8b 23 N 4a 2.00 .
4 Ga 8b 24 N 4a 5.26 .
5 Ga 8b 6 Ga 8b 4.92 .
5 Ga 8b 7 Ga 8b 3.18 .
5 Ga 8b 8 Ga 8b 4.11 .
5 Ga 8b 9 Co 4a 4.81 .
5 Ga 8b 10 Co 4a 3.24 .
5 Ga 8b 11 Co 4a 1.83 .
5 Ga 8b 12 Co 4a 4.42 .
5 Ga 8b 13 N 8b 5.83 .
5 Ga 8b 14 N 8b 2.67 .
5 Ga 8b 15 N 8b 3.80 .
5 Ga 8b 16 N 8b 3.20 .
5 Ga 8b 17 N 8b 5.26 .
5 Ga 8b 18 N 8b 2.00 .
5 Ga 8b 19 N 8b 1.96 .
5 Ga 8b 20 N 8b 5.23 .
5 Ga 8b 21 N 4a 1.91 .
5 Ga 8b 22 N 4a 3.33 .
5 Ga 8b 23 N 4a 2.61 .
5 Ga 8b 24 N 4a 3.75 .
6 Ga 8b 7 Ga 8b 4.11 .
6 Ga 8b 8 Ga 8b 3.18 .
6 Ga 8b 9 Co 4a 1.83 .
6 Ga 8b 10 Co 4a 4.42 .
6 Ga 8b 11 Co 4a 4.81 .
6 Ga 8b 12 Co 4a 3.24 .
6 Ga 8b 13 N 8b 2.67 .
6 Ga 8b 14 N 8b 5.83 .
6 Ga 8b 15 N 8b 3.20 .
6 Ga 8b 16 N 8b 3.80 .
6 Ga 8b 17 N 8b 2.61 .
6 Ga 8b 18 N 8b 3.75 .
6 Ga 8b 19 N 8b 5.23 .
6 Ga 8b 20 N 8b 1.96 .
6 Ga 8b 21 N 4a 3.33 .
6 Ga 8b 22 N 4a 1.91 .
6 Ga 8b 23 N 4a 5.26 .
6 Ga 8b 24 N 4a 2.00 .
7 Ga 8b 8 Ga 8b 4.92 .
7 Ga 8b 9 Co 4a 4.42 .
7 Ga 8b 10 Co 4a 1.83 .
7 Ga 8b 11 Co 4a 3.24 .
7 Ga 8b 12 Co 4a 4.81 .
7 Ga 8b 13 N 8b 3.80 .
7 Ga 8b 14 N 8b 3.20 .
7 Ga 8b 15 N 8b 5.83 .
7 Ga 8b 16 N 8b 2.67 .
7 Ga 8b 17 N 8b 3.75 .
7 Ga 8b 18 N 8b 2.61 .
7 Ga 8b 19 N 8b 1.91 .
7 Ga 8b 20 N 8b 3.33 .
7 Ga 8b 21 N 4a 1.96 .
7 Ga 8b 22 N 4a 5.23 .
7 Ga 8b 23 N 4a 2.00 .
7 Ga 8b 24 N 4a 5.26 .
8 Ga 8b 9 Co 4a 3.24 .
8 Ga 8b 10 Co 4a 4.81 .
8 Ga 8b 11 Co 4a 4.42 .
8 Ga 8b 12 Co 4a 1.83 .
8 Ga 8b 13 N 8b 3.20 .
8 Ga 8b 14 N 8b 3.80 .
8 Ga 8b 15 N 8b 2.67 .
8 Ga 8b 16 N 8b 5.83 .
8 Ga 8b 17 N 8b 2.00 .
8 Ga 8b 18 N 8b 5.26 .
8 Ga 8b 19 N 8b 3.33 .
8 Ga 8b 20 N 8b 1.91 .
8 Ga 8b 21 N 4a 5.23 .
8 Ga 8b 22 N 4a 1.96 .
8 Ga 8b 23 N 4a 3.75 .
8 Ga 8b 24 N 4a 2.61 .
9 Co 4a 10 Co 4a 3.94 .
9 Co 4a 11 Co 4a 5.55 .
9 Co 4a 12 Co 4a 4.19 .
9 Co 4a 13 N 8b 2.69 .
9 Co 4a 14 N 8b 5.12 .
9 Co 4a 15 N 8b 1.99 .
9 Co 4a 16 N 8b 3.71 .
9 Co 4a 17 N 8b 1.87 .
9 Co 4a 18 N 8b 3.16 .
9 Co 4a 19 N 8b 5.12 .
9 Co 4a 20 N 8b 2.69 .
9 Co 4a 21 N 4a 3.71 .
9 Co 4a 22 N 4a 1.99 .
9 Co 4a 23 N 4a 5.77 .
9 Co 4a 24 N 4a 3.32 .
10 Co 4a 11 Co 4a 4.19 .
10 Co 4a 12 Co 4a 5.55 .
10 Co 4a 13 N 8b 3.71 .
10 Co 4a 14 N 8b 1.99 .
10 Co 4a 15 N 8b 5.12 .
10 Co 4a 16 N 8b 2.69 .
10 Co 4a 17 N 8b 3.16 .
10 Co 4a 18 N 8b 1.87 .
10 Co 4a 19 N 8b 1.99 .
10 Co 4a 20 N 8b 3.71 .
10 Co 4a 21 N 4a 2.69 .
10 Co 4a 22 N 4a 5.12 .
10 Co 4a 23 N 4a 3.32 .
10 Co 4a 24 N 4a 5.77 .
11 Co 4a 12 Co 4a 3.94 .
11 Co 4a 13 N 8b 5.12 .
11 Co 4a 14 N 8b 2.69 .
11 Co 4a 15 N 8b 3.71 .
11 Co 4a 16 N 8b 1.99 .
11 Co 4a 17 N 8b 5.77 .
11 Co 4a 18 N 8b 3.32 .
11 Co 4a 19 N 8b 2.69 .
11 Co 4a 20 N 8b 5.12 .
11 Co 4a 21 N 4a 1.99 .
11 Co 4a 22 N 4a 3.71 .
11 Co 4a 23 N 4a 1.87 .
11 Co 4a 24 N 4a 3.16 .
12 Co 4a 13 N 8b 1.99 .
12 Co 4a 14 N 8b 3.71 .
12 Co 4a 15 N 8b 2.69 .
12 Co 4a 16 N 8b 5.12 .
12 Co 4a 17 N 8b 3.32 .
12 Co 4a 18 N 8b 5.77 .
12 Co 4a 19 N 8b 3.71 .
12 Co 4a 20 N 8b 1.99 .
12 Co 4a 21 N 4a 5.12 .
12 Co 4a 22 N 4a 2.69 .
12 Co 4a 23 N 4a 3.16 .
12 Co 4a 24 N 4a 1.87 .
13 N 8b 14 N 8b 4.92 .
13 N 8b 15 N 8b 3.11 .
13 N 8b 16 N 8b 4.23 .
13 N 8b 17 N 8b 1.84 .
13 N 8b 18 N 8b 4.50 .
13 N 8b 19 N 8b 5.55 .
13 N 8b 20 N 8b 1.81 .
13 N 8b 21 N 4a 4.60 .
13 N 8b 22 N 4a 4.04 .
13 N 8b 23 N 4a 4.84 .
13 N 8b 24 N 4a 3.07 .
14 N 8b 15 N 8b 4.23 .
14 N 8b 16 N 8b 3.11 .
14 N 8b 17 N 8b 4.84 .
14 N 8b 18 N 8b 3.07 .
14 N 8b 19 N 8b 1.81 .
14 N 8b 20 N 8b 5.55 .
14 N 8b 21 N 4a 4.04 .
14 N 8b 22 N 4a 4.60 .
14 N 8b 23 N 4a 1.84 .
14 N 8b 24 N 4a 4.50 .
15 N 8b 16 N 8b 4.92 .
15 N 8b 17 N 8b 3.07 .
15 N 8b 18 N 8b 4.84 .
15 N 8b 19 N 8b 4.60 .
15 N 8b 20 N 8b 4.04 .
15 N 8b 21 N 4a 5.55 .
15 N 8b 22 N 4a 1.81 .
15 N 8b 23 N 4a 4.50 .
15 N 8b 24 N 4a 1.84 .
16 N 8b 17 N 8b 4.50 .
16 N 8b 18 N 8b 1.84 .
16 N 8b 19 N 8b 4.04 .
16 N 8b 20 N 8b 4.60 .
16 N 8b 21 N 4a 1.81 .
16 N 8b 22 N 4a 5.55 .
16 N 8b 23 N 4a 3.07 .
16 N 8b 24 N 4a 4.84 .
17 N 8b 18 N 8b 4.10 .
17 N 8b 19 N 8b 4.84 .
17 N 8b 20 N 8b 1.84 .
17 N 8b 21 N 4a 4.50 .
17 N 8b 22 N 4a 3.07 .
17 N 8b 23 N 4a 5.55 .
17 N 8b 24 N 4a 4.10 .
18 N 8b 19 N 8b 3.07 .
18 N 8b 20 N 8b 4.50 .
18 N 8b 21 N 4a 1.84 .
18 N 8b 22 N 4a 4.84 .
18 N 8b 23 N 4a 4.10 .
18 N 8b 24 N 4a 5.55 .
19 N 8b 20 N 8b 4.92 .
19 N 8b 21 N 4a 3.11 .
19 N 8b 22 N 4a 4.23 .
19 N 8b 23 N 4a 1.84 .
19 N 8b 24 N 4a 4.50 .
20 N 8b 21 N 4a 4.23 .
20 N 8b 22 N 4a 3.11 .
20 N 8b 23 N 4a 4.84 .
20 N 8b 24 N 4a 3.07 .
21 N 4a 22 N 4a 4.92 .
21 N 4a 23 N 4a 3.07 .
21 N 4a 24 N 4a 4.84 .
22 N 4a 23 N 4a 4.50 .
22 N 4a 24 N 4a 1.84 .
23 N 4a 24 N 4a 4.10 .
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-1245747
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