Material:

Ga2FeN3

ID:

MMD-2277

Explore database:

Compounds with the same formula: Ga2FeN3 (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

Ga2FeN3

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)

9.6817

b (Å)

5.5824

c (Å)

5.2348

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

282.926

Density (g/cm3)

5.571

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-83.1 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: Ga2FeN3

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

19.30 μB/cell

Averaged magnetic moment

0.80 μB/atom

Magnetic polarization, Js = μ0Ms

0.79 T (= 628.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.65 MJ/m3 (= 1.14 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.00 MJ/m3 (= -1.76 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.64 MJ/m3 (= -2.90 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

1.14

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 8b 0.660640 0.666667 0.994767 0.02 . .
2 Ga 8b 0.160640 0.833290 0.994767 0.02 . .
3 Ga 8b 0.839360 0.833290 0.494767 0.02 . .
4 Ga 8b 0.339360 0.666667 0.494767 0.02 . .
5 Ga 8b 0.160640 0.166710 0.994767 0.02 . .
6 Ga 8b 0.660640 0.333290 0.994767 0.02 . .
7 Ga 8b 0.339360 0.333290 0.494767 0.02 . .
8 Ga 8b 0.839360 0.166710 0.494767 0.02 . .
9 Fe 4a 0.659922 0.000000 0.987100 3.43 . .
10 Fe 4a 0.340078 0.000000 0.487100 3.43 . .
11 Fe 4a 0.159922 0.500000 0.987100 3.43 . .
12 Fe 4a 0.840078 0.500000 0.487100 3.43 . .
13 N 8b 0.671137 0.668310 0.370840 0.17 . .
14 N 8b 0.171137 0.831690 0.370840 0.17 . .
15 N 8b 0.828863 0.831690 0.870840 0.17 . .
16 N 8b 0.328863 0.668310 0.870840 0.17 . .
17 N 8b 0.679966 0.000000 0.369688 0.26 . .
18 N 8b 0.320034 0.000000 0.869688 0.26 . .
19 N 8b 0.171137 0.168310 0.370840 0.17 . .
20 N 8b 0.671137 0.331690 0.370840 0.17 . .
21 N 4a 0.328863 0.331690 0.870840 0.17 . .
22 N 4a 0.828863 0.168310 0.870840 0.17 . .
23 N 4a 0.179966 0.500000 0.369688 0.26 . .
24 N 4a 0.820034 0.500000 0.869688 0.26 . .
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 4.93 .
1 Ga 8b 3 Ga 8b 3.27 .
1 Ga 8b 4 Ga 8b 4.07 .
1 Ga 8b 5 Ga 8b 5.59 .
1 Ga 8b 6 Ga 8b 1.86 .
1 Ga 8b 7 Ga 8b 4.47 .
1 Ga 8b 8 Ga 8b 4.20 .
1 Ga 8b 9 Fe 4a 1.86 .
1 Ga 8b 10 Fe 4a 4.44 .
1 Ga 8b 11 Fe 4a 4.92 .
1 Ga 8b 12 Fe 4a 3.24 .
1 Ga 8b 13 N 8b 1.97 .
1 Ga 8b 14 N 8b 5.21 .
1 Ga 8b 15 N 8b 1.98 .
1 Ga 8b 16 N 8b 3.28 .
1 Ga 8b 17 N 8b 2.71 .
1 Ga 8b 18 N 8b 3.84 .
1 Ga 8b 19 N 8b 5.84 .
1 Ga 8b 20 N 8b 2.72 .
1 Ga 8b 21 N 4a 3.77 .
1 Ga 8b 22 N 4a 3.29 .
1 Ga 8b 23 N 4a 5.14 .
1 Ga 8b 24 N 4a 1.92 .
2 Ga 8b 3 Ga 8b 4.07 .
2 Ga 8b 4 Ga 8b 3.27 .
2 Ga 8b 5 Ga 8b 1.86 .
2 Ga 8b 6 Ga 8b 5.59 .
2 Ga 8b 7 Ga 8b 4.20 .
2 Ga 8b 8 Ga 8b 4.47 .
2 Ga 8b 9 Fe 4a 4.92 .
2 Ga 8b 10 Fe 4a 3.24 .
2 Ga 8b 11 Fe 4a 1.86 .
2 Ga 8b 12 Fe 4a 4.44 .
2 Ga 8b 13 N 8b 5.21 .
2 Ga 8b 14 N 8b 1.97 .
2 Ga 8b 15 N 8b 3.28 .
2 Ga 8b 16 N 8b 1.98 .
2 Ga 8b 17 N 8b 5.14 .
2 Ga 8b 18 N 8b 1.92 .
2 Ga 8b 19 N 8b 2.72 .
2 Ga 8b 20 N 8b 5.84 .
2 Ga 8b 21 N 4a 3.29 .
2 Ga 8b 22 N 4a 3.77 .
2 Ga 8b 23 N 4a 2.71 .
2 Ga 8b 24 N 4a 3.84 .
3 Ga 8b 4 Ga 8b 4.93 .
3 Ga 8b 5 Ga 8b 4.47 .
3 Ga 8b 6 Ga 8b 4.20 .
3 Ga 8b 7 Ga 8b 5.59 .
3 Ga 8b 8 Ga 8b 1.86 .
3 Ga 8b 9 Fe 4a 3.24 .
3 Ga 8b 10 Fe 4a 4.92 .
3 Ga 8b 11 Fe 4a 4.44 .
3 Ga 8b 12 Fe 4a 1.86 .
3 Ga 8b 13 N 8b 1.98 .
3 Ga 8b 14 N 8b 3.28 .
3 Ga 8b 15 N 8b 1.97 .
3 Ga 8b 16 N 8b 5.21 .
3 Ga 8b 17 N 8b 1.92 .
3 Ga 8b 18 N 8b 5.14 .
3 Ga 8b 19 N 8b 3.77 .
3 Ga 8b 20 N 8b 3.29 .
3 Ga 8b 21 N 4a 5.84 .
3 Ga 8b 22 N 4a 2.72 .
3 Ga 8b 23 N 4a 3.84 .
3 Ga 8b 24 N 4a 2.71 .
4 Ga 8b 5 Ga 8b 4.20 .
4 Ga 8b 6 Ga 8b 4.47 .
4 Ga 8b 7 Ga 8b 1.86 .
4 Ga 8b 8 Ga 8b 5.59 .
4 Ga 8b 9 Fe 4a 4.44 .
4 Ga 8b 10 Fe 4a 1.86 .
4 Ga 8b 11 Fe 4a 3.24 .
4 Ga 8b 12 Fe 4a 4.92 .
4 Ga 8b 13 N 8b 3.28 .
4 Ga 8b 14 N 8b 1.98 .
4 Ga 8b 15 N 8b 5.21 .
4 Ga 8b 16 N 8b 1.97 .
4 Ga 8b 17 N 8b 3.84 .
4 Ga 8b 18 N 8b 2.71 .
4 Ga 8b 19 N 8b 3.29 .
4 Ga 8b 20 N 8b 3.77 .
4 Ga 8b 21 N 4a 2.72 .
4 Ga 8b 22 N 4a 5.84 .
4 Ga 8b 23 N 4a 1.92 .
4 Ga 8b 24 N 4a 5.14 .
5 Ga 8b 6 Ga 8b 4.93 .
5 Ga 8b 7 Ga 8b 3.27 .
5 Ga 8b 8 Ga 8b 4.07 .
5 Ga 8b 9 Fe 4a 4.92 .
5 Ga 8b 10 Fe 4a 3.24 .
5 Ga 8b 11 Fe 4a 1.86 .
5 Ga 8b 12 Fe 4a 4.44 .
5 Ga 8b 13 N 8b 5.84 .
5 Ga 8b 14 N 8b 2.72 .
5 Ga 8b 15 N 8b 3.77 .
5 Ga 8b 16 N 8b 3.29 .
5 Ga 8b 17 N 8b 5.14 .
5 Ga 8b 18 N 8b 1.92 .
5 Ga 8b 19 N 8b 1.97 .
5 Ga 8b 20 N 8b 5.21 .
5 Ga 8b 21 N 4a 1.98 .
5 Ga 8b 22 N 4a 3.28 .
5 Ga 8b 23 N 4a 2.71 .
5 Ga 8b 24 N 4a 3.84 .
6 Ga 8b 7 Ga 8b 4.07 .
6 Ga 8b 8 Ga 8b 3.27 .
6 Ga 8b 9 Fe 4a 1.86 .
6 Ga 8b 10 Fe 4a 4.44 .
6 Ga 8b 11 Fe 4a 4.92 .
6 Ga 8b 12 Fe 4a 3.24 .
6 Ga 8b 13 N 8b 2.72 .
6 Ga 8b 14 N 8b 5.84 .
6 Ga 8b 15 N 8b 3.29 .
6 Ga 8b 16 N 8b 3.77 .
6 Ga 8b 17 N 8b 2.71 .
6 Ga 8b 18 N 8b 3.84 .
6 Ga 8b 19 N 8b 5.21 .
6 Ga 8b 20 N 8b 1.97 .
6 Ga 8b 21 N 4a 3.28 .
6 Ga 8b 22 N 4a 1.98 .
6 Ga 8b 23 N 4a 5.14 .
6 Ga 8b 24 N 4a 1.92 .
7 Ga 8b 8 Ga 8b 4.93 .
7 Ga 8b 9 Fe 4a 4.44 .
7 Ga 8b 10 Fe 4a 1.86 .
7 Ga 8b 11 Fe 4a 3.24 .
7 Ga 8b 12 Fe 4a 4.92 .
7 Ga 8b 13 N 8b 3.77 .
7 Ga 8b 14 N 8b 3.29 .
7 Ga 8b 15 N 8b 5.84 .
7 Ga 8b 16 N 8b 2.72 .
7 Ga 8b 17 N 8b 3.84 .
7 Ga 8b 18 N 8b 2.71 .
7 Ga 8b 19 N 8b 1.98 .
7 Ga 8b 20 N 8b 3.28 .
7 Ga 8b 21 N 4a 1.97 .
7 Ga 8b 22 N 4a 5.21 .
7 Ga 8b 23 N 4a 1.92 .
7 Ga 8b 24 N 4a 5.14 .
8 Ga 8b 9 Fe 4a 3.24 .
8 Ga 8b 10 Fe 4a 4.92 .
8 Ga 8b 11 Fe 4a 4.44 .
8 Ga 8b 12 Fe 4a 1.86 .
8 Ga 8b 13 N 8b 3.29 .
8 Ga 8b 14 N 8b 3.77 .
8 Ga 8b 15 N 8b 2.72 .
8 Ga 8b 16 N 8b 5.84 .
8 Ga 8b 17 N 8b 1.92 .
8 Ga 8b 18 N 8b 5.14 .
8 Ga 8b 19 N 8b 3.28 .
8 Ga 8b 20 N 8b 1.98 .
8 Ga 8b 21 N 4a 5.21 .
8 Ga 8b 22 N 4a 1.97 .
8 Ga 8b 23 N 4a 3.84 .
8 Ga 8b 24 N 4a 2.71 .
9 Fe 4a 10 Fe 4a 4.05 .
9 Fe 4a 11 Fe 4a 5.59 .
9 Fe 4a 12 Fe 4a 4.21 .
9 Fe 4a 13 N 8b 2.73 .
9 Fe 4a 14 N 8b 5.23 .
9 Fe 4a 15 N 8b 1.98 .
9 Fe 4a 16 N 8b 3.75 .
9 Fe 4a 17 N 8b 2.01 .
9 Fe 4a 18 N 8b 3.35 .
9 Fe 4a 19 N 8b 5.23 .
9 Fe 4a 20 N 8b 2.73 .
9 Fe 4a 21 N 4a 3.75 .
9 Fe 4a 22 N 4a 1.98 .
9 Fe 4a 23 N 4a 5.78 .
9 Fe 4a 24 N 4a 3.25 .
10 Fe 4a 11 Fe 4a 4.21 .
10 Fe 4a 12 Fe 4a 5.59 .
10 Fe 4a 13 N 8b 3.75 .
10 Fe 4a 14 N 8b 1.98 .
10 Fe 4a 15 N 8b 5.23 .
10 Fe 4a 16 N 8b 2.73 .
10 Fe 4a 17 N 8b 3.35 .
10 Fe 4a 18 N 8b 2.01 .
10 Fe 4a 19 N 8b 1.98 .
10 Fe 4a 20 N 8b 3.75 .
10 Fe 4a 21 N 4a 2.73 .
10 Fe 4a 22 N 4a 5.23 .
10 Fe 4a 23 N 4a 3.25 .
10 Fe 4a 24 N 4a 5.78 .
11 Fe 4a 12 Fe 4a 4.05 .
11 Fe 4a 13 N 8b 5.23 .
11 Fe 4a 14 N 8b 2.73 .
11 Fe 4a 15 N 8b 3.75 .
11 Fe 4a 16 N 8b 1.98 .
11 Fe 4a 17 N 8b 5.78 .
11 Fe 4a 18 N 8b 3.25 .
11 Fe 4a 19 N 8b 2.73 .
11 Fe 4a 20 N 8b 5.23 .
11 Fe 4a 21 N 4a 1.98 .
11 Fe 4a 22 N 4a 3.75 .
11 Fe 4a 23 N 4a 2.01 .
11 Fe 4a 24 N 4a 3.35 .
12 Fe 4a 13 N 8b 1.98 .
12 Fe 4a 14 N 8b 3.75 .
12 Fe 4a 15 N 8b 2.73 .
12 Fe 4a 16 N 8b 5.23 .
12 Fe 4a 17 N 8b 3.25 .
12 Fe 4a 18 N 8b 5.78 .
12 Fe 4a 19 N 8b 3.75 .
12 Fe 4a 20 N 8b 1.98 .
12 Fe 4a 21 N 4a 5.23 .
12 Fe 4a 22 N 4a 2.73 .
12 Fe 4a 23 N 4a 3.35 .
12 Fe 4a 24 N 4a 2.01 .
13 N 8b 14 N 8b 4.93 .
13 N 8b 15 N 8b 3.16 .
13 N 8b 16 N 8b 4.22 .
13 N 8b 17 N 8b 1.85 .
13 N 8b 18 N 8b 4.67 .
13 N 8b 19 N 8b 5.59 .
13 N 8b 20 N 8b 1.88 .
13 N 8b 21 N 4a 4.62 .
13 N 8b 22 N 4a 4.12 .
13 N 8b 23 N 4a 4.85 .
13 N 8b 24 N 4a 3.13 .
14 N 8b 15 N 8b 4.22 .
14 N 8b 16 N 8b 3.16 .
14 N 8b 17 N 8b 4.85 .
14 N 8b 18 N 8b 3.13 .
14 N 8b 19 N 8b 1.88 .
14 N 8b 20 N 8b 5.59 .
14 N 8b 21 N 4a 4.12 .
14 N 8b 22 N 4a 4.62 .
14 N 8b 23 N 4a 1.85 .
14 N 8b 24 N 4a 4.67 .
15 N 8b 16 N 8b 4.93 .
15 N 8b 17 N 8b 3.13 .
15 N 8b 18 N 8b 4.85 .
15 N 8b 19 N 8b 4.62 .
15 N 8b 20 N 8b 4.12 .
15 N 8b 21 N 4a 5.59 .
15 N 8b 22 N 4a 1.88 .
15 N 8b 23 N 4a 4.67 .
15 N 8b 24 N 4a 1.85 .
16 N 8b 17 N 8b 4.67 .
16 N 8b 18 N 8b 1.85 .
16 N 8b 19 N 8b 4.12 .
16 N 8b 20 N 8b 4.62 .
16 N 8b 21 N 4a 1.88 .
16 N 8b 22 N 4a 5.59 .
16 N 8b 23 N 4a 3.13 .
16 N 8b 24 N 4a 4.85 .
17 N 8b 18 N 8b 4.36 .
17 N 8b 19 N 8b 4.85 .
17 N 8b 20 N 8b 1.85 .
17 N 8b 21 N 4a 4.67 .
17 N 8b 22 N 4a 3.13 .
17 N 8b 23 N 4a 5.59 .
17 N 8b 24 N 4a 4.06 .
18 N 8b 19 N 8b 3.13 .
18 N 8b 20 N 8b 4.67 .
18 N 8b 21 N 4a 1.85 .
18 N 8b 22 N 4a 4.85 .
18 N 8b 23 N 4a 4.06 .
18 N 8b 24 N 4a 5.59 .
19 N 8b 20 N 8b 4.93 .
19 N 8b 21 N 4a 3.16 .
19 N 8b 22 N 4a 4.22 .
19 N 8b 23 N 4a 1.85 .
19 N 8b 24 N 4a 4.67 .
20 N 8b 21 N 4a 4.22 .
20 N 8b 22 N 4a 3.16 .
20 N 8b 23 N 4a 4.85 .
20 N 8b 24 N 4a 3.13 .
21 N 4a 22 N 4a 4.93 .
21 N 4a 23 N 4a 3.13 .
21 N 4a 24 N 4a 4.85 .
22 N 4a 23 N 4a 4.67 .
22 N 4a 24 N 4a 1.85 .
23 N 4a 24 N 4a 4.36 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (12, 6, 12) 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-1245395
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