Material:

GaFe2N3

ID:

MMD-2282

Explore database:

Compounds with the same formula: GaFe2N3 (1 entry found)
Compounds with the same elements: Ga-Fe-N (8 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

GaFe2N3

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)

9.3548

b (Å)

5.2942

c (Å)

5.0472

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

249.967

Density (g/cm3)

5.937

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

63.4 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: GaFe2N3

1 entry found

Compounds with the same elements: Ga-Fe-N

8 entries found

Binary compounds in Ga-Fe system

11 entries found

Binary compounds in Ga-N system

No entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Ga 4a 0.665929 0.000000 0.003077 -0.00 . .
2 Ga 4a 0.334071 0.000000 0.503077 -0.00 . .
3 Ga 4a 0.165929 0.500000 0.003077 0.00 . .
4 Ga 4a 0.834071 0.500000 0.503077 0.00 . .
5 Fe 8b 0.664920 0.677188 0.988254 0.00 . .
6 Fe 8b 0.164920 0.822812 0.988254 -0.00 . .
7 Fe 8b 0.835080 0.822812 0.488254 -0.00 . .
8 Fe 8b 0.335080 0.677188 0.488254 0.00 . .
9 Fe 8b 0.164920 0.177188 0.988254 -0.00 . .
10 Fe 8b 0.664920 0.322812 0.988254 0.00 . .
11 Fe 8b 0.335080 0.322812 0.488254 0.00 . .
12 Fe 8b 0.835080 0.177188 0.488254 -0.00 . .
13 N 8b 0.658907 0.668251 0.352077 0.00 . .
14 N 8b 0.158907 0.831749 0.352077 0.00 . .
15 N 8b 0.841093 0.831749 0.852077 0.00 . .
16 N 8b 0.341093 0.668251 0.852077 0.00 . .
17 N 8b 0.685491 0.000000 0.388263 0.00 . .
18 N 8b 0.314509 0.000000 0.888263 0.00 . .
19 N 8b 0.158907 0.168251 0.352077 0.00 . .
20 N 8b 0.658907 0.331749 0.352077 0.00 . .
21 N 4a 0.341093 0.331749 0.852077 0.00 . .
22 N 4a 0.841093 0.168251 0.852077 0.00 . .
23 N 4a 0.185491 0.500000 0.388263 0.00 . .
24 N 4a 0.814509 0.500000 0.888263 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 Ga 4a 2 Ga 4a 4.00 .
1 Ga 4a 3 Ga 4a 5.37 .
1 Ga 4a 4 Ga 4a 3.98 .
1 Ga 4a 5 Fe 8b 1.71 .
1 Ga 4a 6 Fe 8b 4.76 .
1 Ga 4a 7 Fe 8b 3.06 .
1 Ga 4a 8 Fe 8b 4.30 .
1 Ga 4a 9 Fe 8b 4.76 .
1 Ga 4a 10 Fe 8b 1.71 .
1 Ga 4a 11 Fe 8b 4.30 .
1 Ga 4a 12 Fe 8b 3.06 .
1 Ga 4a 13 N 8b 2.49 .
1 Ga 4a 14 N 8b 5.02 .
1 Ga 4a 15 N 8b 2.01 .
1 Ga 4a 16 N 8b 3.59 .
1 Ga 4a 17 N 8b 1.95 .
1 Ga 4a 18 N 8b 3.34 .
1 Ga 4a 19 N 8b 5.02 .
1 Ga 4a 20 N 8b 2.49 .
1 Ga 4a 21 N 4a 3.59 .
1 Ga 4a 22 N 4a 2.01 .
1 Ga 4a 23 N 4a 5.57 .
1 Ga 4a 24 N 4a 3.05 .
2 Ga 4a 3 Ga 4a 3.98 .
2 Ga 4a 4 Ga 4a 5.37 .
2 Ga 4a 5 Fe 8b 4.30 .
2 Ga 4a 6 Fe 8b 3.06 .
2 Ga 4a 7 Fe 8b 4.76 .
2 Ga 4a 8 Fe 8b 1.71 .
2 Ga 4a 9 Fe 8b 3.06 .
2 Ga 4a 10 Fe 8b 4.30 .
2 Ga 4a 11 Fe 8b 1.71 .
2 Ga 4a 12 Fe 8b 4.76 .
2 Ga 4a 13 N 8b 3.59 .
2 Ga 4a 14 N 8b 2.01 .
2 Ga 4a 15 N 8b 5.02 .
2 Ga 4a 16 N 8b 2.49 .
2 Ga 4a 17 N 8b 3.34 .
2 Ga 4a 18 N 8b 1.95 .
2 Ga 4a 19 N 8b 2.01 .
2 Ga 4a 20 N 8b 3.59 .
2 Ga 4a 21 N 4a 2.49 .
2 Ga 4a 22 N 4a 5.02 .
2 Ga 4a 23 N 4a 3.05 .
2 Ga 4a 24 N 4a 5.57 .
3 Ga 4a 4 Ga 4a 4.00 .
3 Ga 4a 5 Fe 8b 4.76 .
3 Ga 4a 6 Fe 8b 1.71 .
3 Ga 4a 7 Fe 8b 4.30 .
3 Ga 4a 8 Fe 8b 3.06 .
3 Ga 4a 9 Fe 8b 1.71 .
3 Ga 4a 10 Fe 8b 4.76 .
3 Ga 4a 11 Fe 8b 3.06 .
3 Ga 4a 12 Fe 8b 4.30 .
3 Ga 4a 13 N 8b 5.02 .
3 Ga 4a 14 N 8b 2.49 .
3 Ga 4a 15 N 8b 3.59 .
3 Ga 4a 16 N 8b 2.01 .
3 Ga 4a 17 N 8b 5.57 .
3 Ga 4a 18 N 8b 3.05 .
3 Ga 4a 19 N 8b 2.49 .
3 Ga 4a 20 N 8b 5.02 .
3 Ga 4a 21 N 4a 2.01 .
3 Ga 4a 22 N 4a 3.59 .
3 Ga 4a 23 N 4a 1.95 .
3 Ga 4a 24 N 4a 3.34 .
4 Ga 4a 5 Fe 8b 3.06 .
4 Ga 4a 6 Fe 8b 4.30 .
4 Ga 4a 7 Fe 8b 1.71 .
4 Ga 4a 8 Fe 8b 4.76 .
4 Ga 4a 9 Fe 8b 4.30 .
4 Ga 4a 10 Fe 8b 3.06 .
4 Ga 4a 11 Fe 8b 4.76 .
4 Ga 4a 12 Fe 8b 1.71 .
4 Ga 4a 13 N 8b 2.01 .
4 Ga 4a 14 N 8b 3.59 .
4 Ga 4a 15 N 8b 2.49 .
4 Ga 4a 16 N 8b 5.02 .
4 Ga 4a 17 N 8b 3.05 .
4 Ga 4a 18 N 8b 5.57 .
4 Ga 4a 19 N 8b 3.59 .
4 Ga 4a 20 N 8b 2.01 .
4 Ga 4a 21 N 4a 5.02 .
4 Ga 4a 22 N 4a 2.49 .
4 Ga 4a 23 N 4a 3.34 .
4 Ga 4a 24 N 4a 1.95 .
5 Fe 8b 6 Fe 8b 4.74 .
5 Fe 8b 7 Fe 8b 3.08 .
5 Fe 8b 8 Fe 8b 3.99 .
5 Fe 8b 9 Fe 8b 5.37 .
5 Fe 8b 10 Fe 8b 1.88 .
5 Fe 8b 11 Fe 8b 4.41 .
5 Fe 8b 12 Fe 8b 3.99 .
5 Fe 8b 13 N 8b 1.84 .
5 Fe 8b 14 N 8b 5.04 .
5 Fe 8b 15 N 8b 1.96 .
5 Fe 8b 16 N 8b 3.11 .
5 Fe 8b 17 N 8b 2.65 .
5 Fe 8b 18 N 8b 3.73 .
5 Fe 8b 19 N 8b 5.61 .
5 Fe 8b 20 N 8b 2.59 .
5 Fe 8b 21 N 4a 3.60 .
5 Fe 8b 22 N 4a 3.15 .
5 Fe 8b 23 N 4a 5.01 .
5 Fe 8b 24 N 4a 1.76 .
6 Fe 8b 7 Fe 8b 3.99 .
6 Fe 8b 8 Fe 8b 3.08 .
6 Fe 8b 9 Fe 8b 1.88 .
6 Fe 8b 10 Fe 8b 5.37 .
6 Fe 8b 11 Fe 8b 3.99 .
6 Fe 8b 12 Fe 8b 4.41 .
6 Fe 8b 13 N 8b 5.04 .
6 Fe 8b 14 N 8b 1.84 .
6 Fe 8b 15 N 8b 3.11 .
6 Fe 8b 16 N 8b 1.96 .
6 Fe 8b 17 N 8b 5.01 .
6 Fe 8b 18 N 8b 1.76 .
6 Fe 8b 19 N 8b 2.59 .
6 Fe 8b 20 N 8b 5.61 .
6 Fe 8b 21 N 4a 3.15 .
6 Fe 8b 22 N 4a 3.60 .
6 Fe 8b 23 N 4a 2.65 .
6 Fe 8b 24 N 4a 3.73 .
7 Fe 8b 8 Fe 8b 4.74 .
7 Fe 8b 9 Fe 8b 4.41 .
7 Fe 8b 10 Fe 8b 3.99 .
7 Fe 8b 11 Fe 8b 5.37 .
7 Fe 8b 12 Fe 8b 1.88 .
7 Fe 8b 13 N 8b 1.96 .
7 Fe 8b 14 N 8b 3.11 .
7 Fe 8b 15 N 8b 1.84 .
7 Fe 8b 16 N 8b 5.04 .
7 Fe 8b 17 N 8b 1.76 .
7 Fe 8b 18 N 8b 5.01 .
7 Fe 8b 19 N 8b 3.60 .
7 Fe 8b 20 N 8b 3.15 .
7 Fe 8b 21 N 4a 5.61 .
7 Fe 8b 22 N 4a 2.59 .
7 Fe 8b 23 N 4a 3.73 .
7 Fe 8b 24 N 4a 2.65 .
8 Fe 8b 9 Fe 8b 3.99 .
8 Fe 8b 10 Fe 8b 4.41 .
8 Fe 8b 11 Fe 8b 1.88 .
8 Fe 8b 12 Fe 8b 5.37 .
8 Fe 8b 13 N 8b 3.11 .
8 Fe 8b 14 N 8b 1.96 .
8 Fe 8b 15 N 8b 5.04 .
8 Fe 8b 16 N 8b 1.84 .
8 Fe 8b 17 N 8b 3.73 .
8 Fe 8b 18 N 8b 2.65 .
8 Fe 8b 19 N 8b 3.15 .
8 Fe 8b 20 N 8b 3.60 .
8 Fe 8b 21 N 4a 2.59 .
8 Fe 8b 22 N 4a 5.61 .
8 Fe 8b 23 N 4a 1.76 .
8 Fe 8b 24 N 4a 5.01 .
9 Fe 8b 10 Fe 8b 4.74 .
9 Fe 8b 11 Fe 8b 3.08 .
9 Fe 8b 12 Fe 8b 3.99 .
9 Fe 8b 13 N 8b 5.61 .
9 Fe 8b 14 N 8b 2.59 .
9 Fe 8b 15 N 8b 3.60 .
9 Fe 8b 16 N 8b 3.15 .
9 Fe 8b 17 N 8b 5.01 .
9 Fe 8b 18 N 8b 1.76 .
9 Fe 8b 19 N 8b 1.84 .
9 Fe 8b 20 N 8b 5.04 .
9 Fe 8b 21 N 4a 1.96 .
9 Fe 8b 22 N 4a 3.11 .
9 Fe 8b 23 N 4a 2.65 .
9 Fe 8b 24 N 4a 3.73 .
10 Fe 8b 11 Fe 8b 3.99 .
10 Fe 8b 12 Fe 8b 3.08 .
10 Fe 8b 13 N 8b 2.59 .
10 Fe 8b 14 N 8b 5.61 .
10 Fe 8b 15 N 8b 3.15 .
10 Fe 8b 16 N 8b 3.60 .
10 Fe 8b 17 N 8b 2.65 .
10 Fe 8b 18 N 8b 3.73 .
10 Fe 8b 19 N 8b 5.04 .
10 Fe 8b 20 N 8b 1.84 .
10 Fe 8b 21 N 4a 3.11 .
10 Fe 8b 22 N 4a 1.96 .
10 Fe 8b 23 N 4a 5.01 .
10 Fe 8b 24 N 4a 1.76 .
11 Fe 8b 12 Fe 8b 4.74 .
11 Fe 8b 13 N 8b 3.60 .
11 Fe 8b 14 N 8b 3.15 .
11 Fe 8b 15 N 8b 5.61 .
11 Fe 8b 16 N 8b 2.59 .
11 Fe 8b 17 N 8b 3.73 .
11 Fe 8b 18 N 8b 2.65 .
11 Fe 8b 19 N 8b 1.96 .
11 Fe 8b 20 N 8b 3.11 .
11 Fe 8b 21 N 4a 1.84 .
11 Fe 8b 22 N 4a 5.04 .
11 Fe 8b 23 N 4a 1.76 .
11 Fe 8b 24 N 4a 5.01 .
12 Fe 8b 13 N 8b 3.15 .
12 Fe 8b 14 N 8b 3.60 .
12 Fe 8b 15 N 8b 2.59 .
12 Fe 8b 16 N 8b 5.61 .
12 Fe 8b 17 N 8b 1.76 .
12 Fe 8b 18 N 8b 5.01 .
12 Fe 8b 19 N 8b 3.11 .
12 Fe 8b 20 N 8b 1.96 .
12 Fe 8b 21 N 4a 5.04 .
12 Fe 8b 22 N 4a 1.84 .
12 Fe 8b 23 N 4a 3.73 .
12 Fe 8b 24 N 4a 2.65 .
13 N 8b 14 N 8b 4.76 .
13 N 8b 15 N 8b 3.17 .
13 N 8b 16 N 8b 3.90 .
13 N 8b 17 N 8b 1.78 .
13 N 8b 18 N 8b 4.35 .
13 N 8b 19 N 8b 5.37 .
13 N 8b 20 N 8b 1.78 .
13 N 8b 21 N 4a 4.29 .
13 N 8b 22 N 4a 4.03 .
13 N 8b 23 N 4a 4.52 .
13 N 8b 24 N 4a 2.90 .
14 N 8b 15 N 8b 3.90 .
14 N 8b 16 N 8b 3.17 .
14 N 8b 17 N 8b 4.52 .
14 N 8b 18 N 8b 2.90 .
14 N 8b 19 N 8b 1.78 .
14 N 8b 20 N 8b 5.37 .
14 N 8b 21 N 4a 4.03 .
14 N 8b 22 N 4a 4.29 .
14 N 8b 23 N 4a 1.78 .
14 N 8b 24 N 4a 4.35 .
15 N 8b 16 N 8b 4.76 .
15 N 8b 17 N 8b 2.90 .
15 N 8b 18 N 8b 4.52 .
15 N 8b 19 N 8b 4.29 .
15 N 8b 20 N 8b 4.03 .
15 N 8b 21 N 4a 5.37 .
15 N 8b 22 N 4a 1.78 .
15 N 8b 23 N 4a 4.35 .
15 N 8b 24 N 4a 1.78 .
16 N 8b 17 N 8b 4.35 .
16 N 8b 18 N 8b 1.78 .
16 N 8b 19 N 8b 4.03 .
16 N 8b 20 N 8b 4.29 .
16 N 8b 21 N 4a 1.78 .
16 N 8b 22 N 4a 5.37 .
16 N 8b 23 N 4a 2.90 .
16 N 8b 24 N 4a 4.52 .
17 N 8b 18 N 8b 4.29 .
17 N 8b 19 N 8b 4.52 .
17 N 8b 20 N 8b 1.78 .
17 N 8b 21 N 4a 4.35 .
17 N 8b 22 N 4a 2.90 .
17 N 8b 23 N 4a 5.37 .
17 N 8b 24 N 4a 3.85 .
18 N 8b 19 N 8b 2.90 .
18 N 8b 20 N 8b 4.35 .
18 N 8b 21 N 4a 1.78 .
18 N 8b 22 N 4a 4.52 .
18 N 8b 23 N 4a 3.85 .
18 N 8b 24 N 4a 5.37 .
19 N 8b 20 N 8b 4.76 .
19 N 8b 21 N 4a 3.17 .
19 N 8b 22 N 4a 3.90 .
19 N 8b 23 N 4a 1.78 .
19 N 8b 24 N 4a 4.35 .
20 N 8b 21 N 4a 3.90 .
20 N 8b 22 N 4a 3.17 .
20 N 8b 23 N 4a 4.52 .
20 N 8b 24 N 4a 2.90 .
21 N 4a 22 N 4a 4.76 .
21 N 4a 23 N 4a 2.90 .
21 N 4a 24 N 4a 4.52 .
22 N 4a 23 N 4a 4.35 .
22 N 4a 24 N 4a 1.78 .
23 N 4a 24 N 4a 4.29 .
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-1245459
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