Material:

Ga2NiN3

ID:

MMD-3351

Explore database:

Compounds with the same formula: Ga2NiN3 (1 entry found)
Compounds with the same elements: Ga-Ni-N (1 entry 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

Ga2NiN3

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)

9.5411

b (Å)

5.5348

c (Å)

5.1751

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

273.287

Density (g/cm3)

5.837

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

78.3 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: Ga2NiN3

1 entry found

Compounds with the same elements: Ga-Ni-N

1 entry found

Binary compounds in Ga-Ni system

13 entries found

Binary compounds in Ga-N system

No entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.32 μB/cell

Averaged magnetic moment

0.18 μB/atom

Magnetic polarization, Js = μ0Ms

0.18 T (= 143.2 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 0.162667 0.167391 0.994961 0.01 . .
2 Ga 8b 0.162667 0.832609 0.994961 0.01 . .
3 Ga 8b 0.837333 0.832609 0.494961 0.01 . .
4 Ga 8b 0.837333 0.167391 0.494961 0.01 . .
5 Ga 8b 0.662667 0.667391 0.994961 0.01 . .
6 Ga 8b 0.662667 0.332609 0.994961 0.01 . .
7 Ga 8b 0.337333 0.332609 0.494961 0.01 . .
8 Ga 8b 0.337333 0.667391 0.494961 0.01 . .
9 Ni 4a 0.145891 0.500000 0.997948 0.65 . .
10 Ni 4a 0.854109 0.500000 0.497948 0.67 . .
11 Ni 4a 0.645891 0.000000 0.997948 0.66 . .
12 Ni 4a 0.354109 0.000000 0.497948 0.65 . .
13 N 8b 0.670435 0.664367 0.372383 0.09 . .
14 N 8b 0.670435 0.335633 0.372383 0.09 . .
15 N 8b 0.329565 0.335633 0.872383 0.09 . .
16 N 8b 0.329565 0.664367 0.872383 0.09 . .
17 N 8b 0.169251 0.500000 0.355364 0.04 . .
18 N 8b 0.830749 0.500000 0.855364 0.04 . .
19 N 8b 0.170435 0.164367 0.372383 0.09 . .
20 N 8b 0.170435 0.835633 0.372383 0.09 . .
21 N 4a 0.829565 0.835633 0.872383 0.09 . .
22 N 4a 0.829565 0.164367 0.872383 0.09 . .
23 N 4a 0.669251 0.000000 0.355364 0.04 . .
24 N 4a 0.330749 0.000000 0.855364 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 1.85 .
1 Ga 8b 3 Ga 8b 4.45 .
1 Ga 8b 4 Ga 8b 4.04 .
1 Ga 8b 5 Ga 8b 5.52 .
1 Ga 8b 6 Ga 8b 4.86 .
1 Ga 8b 7 Ga 8b 3.21 .
1 Ga 8b 8 Ga 8b 4.14 .
1 Ga 8b 9 Ni 4a 1.85 .
1 Ga 8b 10 Ni 4a 4.32 .
1 Ga 8b 11 Ni 4a 4.70 .
1 Ga 8b 12 Ni 4a 3.29 .
1 Ga 8b 13 N 8b 5.78 .
1 Ga 8b 14 N 8b 5.17 .
1 Ga 8b 15 N 8b 1.95 .
1 Ga 8b 16 N 8b 3.24 .
1 Ga 8b 17 N 8b 2.62 .
1 Ga 8b 18 N 8b 3.73 .
1 Ga 8b 19 N 8b 1.95 .
1 Ga 8b 20 N 8b 2.68 .
1 Ga 8b 21 N 4a 3.72 .
1 Ga 8b 22 N 4a 3.24 .
1 Ga 8b 23 N 4a 5.15 .
1 Ga 8b 24 N 4a 1.99 .
2 Ga 8b 3 Ga 8b 4.04 .
2 Ga 8b 4 Ga 8b 4.45 .
2 Ga 8b 5 Ga 8b 4.86 .
2 Ga 8b 6 Ga 8b 5.52 .
2 Ga 8b 7 Ga 8b 4.14 .
2 Ga 8b 8 Ga 8b 3.21 .
2 Ga 8b 9 Ni 4a 1.85 .
2 Ga 8b 10 Ni 4a 4.32 .
2 Ga 8b 11 Ni 4a 4.70 .
2 Ga 8b 12 Ni 4a 3.29 .
2 Ga 8b 13 N 8b 5.17 .
2 Ga 8b 14 N 8b 5.78 .
2 Ga 8b 15 N 8b 3.24 .
2 Ga 8b 16 N 8b 1.95 .
2 Ga 8b 17 N 8b 2.62 .
2 Ga 8b 18 N 8b 3.73 .
2 Ga 8b 19 N 8b 2.68 .
2 Ga 8b 20 N 8b 1.95 .
2 Ga 8b 21 N 4a 3.24 .
2 Ga 8b 22 N 4a 3.72 .
2 Ga 8b 23 N 4a 5.15 .
2 Ga 8b 24 N 4a 1.99 .
3 Ga 8b 4 Ga 8b 1.85 .
3 Ga 8b 5 Ga 8b 3.21 .
3 Ga 8b 6 Ga 8b 4.14 .
3 Ga 8b 7 Ga 8b 5.52 .
3 Ga 8b 8 Ga 8b 4.86 .
3 Ga 8b 9 Ni 4a 4.32 .
3 Ga 8b 10 Ni 4a 1.85 .
3 Ga 8b 11 Ni 4a 3.29 .
3 Ga 8b 12 Ni 4a 4.70 .
3 Ga 8b 13 N 8b 1.95 .
3 Ga 8b 14 N 8b 3.24 .
3 Ga 8b 15 N 8b 5.78 .
3 Ga 8b 16 N 8b 5.17 .
3 Ga 8b 17 N 8b 3.73 .
3 Ga 8b 18 N 8b 2.62 .
3 Ga 8b 19 N 8b 3.72 .
3 Ga 8b 20 N 8b 3.24 .
3 Ga 8b 21 N 4a 1.95 .
3 Ga 8b 22 N 4a 2.68 .
3 Ga 8b 23 N 4a 1.99 .
3 Ga 8b 24 N 4a 5.15 .
4 Ga 8b 5 Ga 8b 4.14 .
4 Ga 8b 6 Ga 8b 3.21 .
4 Ga 8b 7 Ga 8b 4.86 .
4 Ga 8b 8 Ga 8b 5.52 .
4 Ga 8b 9 Ni 4a 4.32 .
4 Ga 8b 10 Ni 4a 1.85 .
4 Ga 8b 11 Ni 4a 3.29 .
4 Ga 8b 12 Ni 4a 4.70 .
4 Ga 8b 13 N 8b 3.24 .
4 Ga 8b 14 N 8b 1.95 .
4 Ga 8b 15 N 8b 5.17 .
4 Ga 8b 16 N 8b 5.78 .
4 Ga 8b 17 N 8b 3.73 .
4 Ga 8b 18 N 8b 2.62 .
4 Ga 8b 19 N 8b 3.24 .
4 Ga 8b 20 N 8b 3.72 .
4 Ga 8b 21 N 4a 2.68 .
4 Ga 8b 22 N 4a 1.95 .
4 Ga 8b 23 N 4a 1.99 .
4 Ga 8b 24 N 4a 5.15 .
5 Ga 8b 6 Ga 8b 1.85 .
5 Ga 8b 7 Ga 8b 4.45 .
5 Ga 8b 8 Ga 8b 4.04 .
5 Ga 8b 9 Ni 4a 4.70 .
5 Ga 8b 10 Ni 4a 3.29 .
5 Ga 8b 11 Ni 4a 1.85 .
5 Ga 8b 12 Ni 4a 4.32 .
5 Ga 8b 13 N 8b 1.95 .
5 Ga 8b 14 N 8b 2.68 .
5 Ga 8b 15 N 8b 3.72 .
5 Ga 8b 16 N 8b 3.24 .
5 Ga 8b 17 N 8b 5.15 .
5 Ga 8b 18 N 8b 1.99 .
5 Ga 8b 19 N 8b 5.78 .
5 Ga 8b 20 N 8b 5.17 .
5 Ga 8b 21 N 4a 1.95 .
5 Ga 8b 22 N 4a 3.24 .
5 Ga 8b 23 N 4a 2.62 .
5 Ga 8b 24 N 4a 3.73 .
6 Ga 8b 7 Ga 8b 4.04 .
6 Ga 8b 8 Ga 8b 4.45 .
6 Ga 8b 9 Ni 4a 4.70 .
6 Ga 8b 10 Ni 4a 3.29 .
6 Ga 8b 11 Ni 4a 1.85 .
6 Ga 8b 12 Ni 4a 4.32 .
6 Ga 8b 13 N 8b 2.68 .
6 Ga 8b 14 N 8b 1.95 .
6 Ga 8b 15 N 8b 3.24 .
6 Ga 8b 16 N 8b 3.72 .
6 Ga 8b 17 N 8b 5.15 .
6 Ga 8b 18 N 8b 1.99 .
6 Ga 8b 19 N 8b 5.17 .
6 Ga 8b 20 N 8b 5.78 .
6 Ga 8b 21 N 4a 3.24 .
6 Ga 8b 22 N 4a 1.95 .
6 Ga 8b 23 N 4a 2.62 .
6 Ga 8b 24 N 4a 3.73 .
7 Ga 8b 8 Ga 8b 1.85 .
7 Ga 8b 9 Ni 4a 3.29 .
7 Ga 8b 10 Ni 4a 4.70 .
7 Ga 8b 11 Ni 4a 4.32 .
7 Ga 8b 12 Ni 4a 1.85 .
7 Ga 8b 13 N 8b 3.72 .
7 Ga 8b 14 N 8b 3.24 .
7 Ga 8b 15 N 8b 1.95 .
7 Ga 8b 16 N 8b 2.68 .
7 Ga 8b 17 N 8b 1.99 .
7 Ga 8b 18 N 8b 5.15 .
7 Ga 8b 19 N 8b 1.95 .
7 Ga 8b 20 N 8b 3.24 .
7 Ga 8b 21 N 4a 5.78 .
7 Ga 8b 22 N 4a 5.17 .
7 Ga 8b 23 N 4a 3.73 .
7 Ga 8b 24 N 4a 2.62 .
8 Ga 8b 9 Ni 4a 3.29 .
8 Ga 8b 10 Ni 4a 4.70 .
8 Ga 8b 11 Ni 4a 4.32 .
8 Ga 8b 12 Ni 4a 1.85 .
8 Ga 8b 13 N 8b 3.24 .
8 Ga 8b 14 N 8b 3.72 .
8 Ga 8b 15 N 8b 2.68 .
8 Ga 8b 16 N 8b 1.95 .
8 Ga 8b 17 N 8b 1.99 .
8 Ga 8b 18 N 8b 5.15 .
8 Ga 8b 19 N 8b 3.24 .
8 Ga 8b 20 N 8b 1.95 .
8 Ga 8b 21 N 4a 5.17 .
8 Ga 8b 22 N 4a 5.78 .
8 Ga 8b 23 N 4a 3.73 .
8 Ga 8b 24 N 4a 2.62 .
9 Ni 4a 10 Ni 4a 3.80 .
9 Ni 4a 11 Ni 4a 5.52 .
9 Ni 4a 12 Ni 4a 4.28 .
9 Ni 4a 13 N 8b 5.02 .
9 Ni 4a 14 N 8b 5.02 .
9 Ni 4a 15 N 8b 2.08 .
9 Ni 4a 16 N 8b 2.08 .
9 Ni 4a 17 N 8b 1.86 .
9 Ni 4a 18 N 8b 3.10 .
9 Ni 4a 19 N 8b 2.69 .
9 Ni 4a 20 N 8b 2.69 .
9 Ni 4a 21 N 4a 3.60 .
9 Ni 4a 22 N 4a 3.60 .
9 Ni 4a 23 N 4a 5.64 .
9 Ni 4a 24 N 4a 3.36 .
10 Ni 4a 11 Ni 4a 4.28 .
10 Ni 4a 12 Ni 4a 5.52 .
10 Ni 4a 13 N 8b 2.08 .
10 Ni 4a 14 N 8b 2.08 .
10 Ni 4a 15 N 8b 5.02 .
10 Ni 4a 16 N 8b 5.02 .
10 Ni 4a 17 N 8b 3.10 .
10 Ni 4a 18 N 8b 1.86 .
10 Ni 4a 19 N 8b 3.60 .
10 Ni 4a 20 N 8b 3.60 .
10 Ni 4a 21 N 4a 2.69 .
10 Ni 4a 22 N 4a 2.69 .
10 Ni 4a 23 N 4a 3.36 .
10 Ni 4a 24 N 4a 5.64 .
11 Ni 4a 12 Ni 4a 3.80 .
11 Ni 4a 13 N 8b 2.69 .
11 Ni 4a 14 N 8b 2.69 .
11 Ni 4a 15 N 8b 3.60 .
11 Ni 4a 16 N 8b 3.60 .
11 Ni 4a 17 N 8b 5.64 .
11 Ni 4a 18 N 8b 3.36 .
11 Ni 4a 19 N 8b 5.02 .
11 Ni 4a 20 N 8b 5.02 .
11 Ni 4a 21 N 4a 2.08 .
11 Ni 4a 22 N 4a 2.08 .
11 Ni 4a 23 N 4a 1.86 .
11 Ni 4a 24 N 4a 3.10 .
12 Ni 4a 13 N 8b 3.60 .
12 Ni 4a 14 N 8b 3.60 .
12 Ni 4a 15 N 8b 2.69 .
12 Ni 4a 16 N 8b 2.69 .
12 Ni 4a 17 N 8b 3.36 .
12 Ni 4a 18 N 8b 5.64 .
12 Ni 4a 19 N 8b 2.08 .
12 Ni 4a 20 N 8b 2.08 .
12 Ni 4a 21 N 4a 5.02 .
12 Ni 4a 22 N 4a 5.02 .
12 Ni 4a 23 N 4a 3.10 .
12 Ni 4a 24 N 4a 1.86 .
13 N 8b 14 N 8b 1.82 .
13 N 8b 15 N 8b 4.54 .
13 N 8b 16 N 8b 4.16 .
13 N 8b 17 N 8b 4.85 .
13 N 8b 18 N 8b 3.07 .
13 N 8b 19 N 8b 5.52 .
13 N 8b 20 N 8b 4.86 .
13 N 8b 21 N 4a 3.15 .
13 N 8b 22 N 4a 4.08 .
13 N 8b 23 N 4a 1.86 .
13 N 8b 24 N 4a 4.49 .
14 N 8b 15 N 8b 4.16 .
14 N 8b 16 N 8b 4.54 .
14 N 8b 17 N 8b 4.85 .
14 N 8b 18 N 8b 3.07 .
14 N 8b 19 N 8b 4.86 .
14 N 8b 20 N 8b 5.52 .
14 N 8b 21 N 4a 4.08 .
14 N 8b 22 N 4a 3.15 .
14 N 8b 23 N 4a 1.86 .
14 N 8b 24 N 4a 4.49 .
15 N 8b 16 N 8b 1.82 .
15 N 8b 17 N 8b 3.07 .
15 N 8b 18 N 8b 4.85 .
15 N 8b 19 N 8b 3.15 .
15 N 8b 20 N 8b 4.08 .
15 N 8b 21 N 4a 5.52 .
15 N 8b 22 N 4a 4.86 .
15 N 8b 23 N 4a 4.49 .
15 N 8b 24 N 4a 1.86 .
16 N 8b 17 N 8b 3.07 .
16 N 8b 18 N 8b 4.85 .
16 N 8b 19 N 8b 4.08 .
16 N 8b 20 N 8b 3.15 .
16 N 8b 21 N 4a 4.86 .
16 N 8b 22 N 4a 5.52 .
16 N 8b 23 N 4a 4.49 .
16 N 8b 24 N 4a 1.86 .
17 N 8b 18 N 8b 4.14 .
17 N 8b 19 N 8b 1.86 .
17 N 8b 20 N 8b 1.86 .
17 N 8b 21 N 4a 4.49 .
17 N 8b 22 N 4a 4.49 .
17 N 8b 23 N 4a 5.52 .
17 N 8b 24 N 4a 4.09 .
18 N 8b 19 N 8b 4.49 .
18 N 8b 20 N 8b 4.49 .
18 N 8b 21 N 4a 1.86 .
18 N 8b 22 N 4a 1.86 .
18 N 8b 23 N 4a 4.09 .
18 N 8b 24 N 4a 5.52 .
19 N 8b 20 N 8b 1.82 .
19 N 8b 21 N 4a 4.54 .
19 N 8b 22 N 4a 4.16 .
19 N 8b 23 N 4a 4.85 .
19 N 8b 24 N 4a 3.07 .
20 N 8b 21 N 4a 4.16 .
20 N 8b 22 N 4a 4.54 .
20 N 8b 23 N 4a 4.85 .
20 N 8b 24 N 4a 3.07 .
21 N 4a 22 N 4a 1.82 .
21 N 4a 23 N 4a 3.07 .
21 N 4a 24 N 4a 4.85 .
22 N 4a 23 N 4a 3.07 .
22 N 4a 24 N 4a 4.85 .
23 N 4a 24 N 4a 4.14 .
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-1247292
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