Material:

GaFeN2

ID:

MMD-2310

Explore database:

Compounds with the same formula: GaFeN2 (3 entries 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

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

GaFeN2

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)

5.4274

b (Å)

6.2861

c (Å)

5.1006

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

174.017

Density (g/cm3)

5.862

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

63.7 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: GaFeN2

3 entries 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 0.006077 0.587381 0.377326 0.00 . .
2 Ga 4a 0.506077 0.412619 0.622674 0.00 . .
3 Ga 4a 0.506077 0.912619 0.877326 0.00 . .
4 Ga 4a 0.006077 0.087381 0.122674 0.00 . .
5 Fe 4a 0.001759 0.573456 0.875477 0.00 . .
6 Fe 4a 0.501759 0.426544 0.124523 0.00 . .
7 Fe 4a 0.501759 0.926544 0.375477 0.00 . .
8 Fe 4a 0.001759 0.073456 0.624523 0.00 . .
9 N 4a 0.395854 0.597234 0.367699 0.00 . .
10 N 4a 0.895854 0.402766 0.632301 0.00 . .
11 N 4a 0.895854 0.902766 0.867699 0.00 . .
12 N 4a 0.395854 0.097234 0.132301 0.00 . .
13 N 4a 0.366310 0.577330 0.878226 0.00 . .
14 N 4a 0.866310 0.422670 0.121774 0.00 . .
15 N 4a 0.866310 0.922670 0.378226 0.00 . .
16 N 4a 0.366310 0.077330 0.621774 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 3.18 .
1 Ga 4a 3 Ga 4a 4.25 .
1 Ga 4a 4 Ga 4a 3.40 .
1 Ga 4a 5 Fe 4a 2.54 .
1 Ga 4a 6 Fe 4a 3.15 .
1 Ga 4a 7 Fe 4a 3.43 .
1 Ga 4a 8 Fe 4a 3.31 .
1 Ga 4a 9 N 4a 2.12 .
1 Ga 4a 10 N 4a 1.84 .
1 Ga 4a 11 N 4a 3.25 .
1 Ga 4a 12 N 4a 3.94 .
1 Ga 4a 13 N 4a 3.21 .
1 Ga 4a 14 N 4a 1.83 .
1 Ga 4a 15 N 4a 2.24 .
1 Ga 4a 16 N 4a 3.86 .
2 Ga 4a 3 Ga 4a 3.40 .
2 Ga 4a 4 Ga 4a 4.25 .
2 Ga 4a 5 Fe 4a 3.15 .
2 Ga 4a 6 Fe 4a 2.54 .
2 Ga 4a 7 Fe 4a 3.31 .
2 Ga 4a 8 Fe 4a 3.43 .
2 Ga 4a 9 N 4a 1.84 .
2 Ga 4a 10 N 4a 2.12 .
2 Ga 4a 11 N 4a 3.94 .
2 Ga 4a 12 N 4a 3.25 .
2 Ga 4a 13 N 4a 1.83 .
2 Ga 4a 14 N 4a 3.21 .
2 Ga 4a 15 N 4a 3.86 .
2 Ga 4a 16 N 4a 2.24 .
3 Ga 4a 4 Ga 4a 3.18 .
3 Ga 4a 5 Fe 4a 3.43 .
3 Ga 4a 6 Fe 4a 3.31 .
3 Ga 4a 7 Fe 4a 2.54 .
3 Ga 4a 8 Fe 4a 3.15 .
3 Ga 4a 9 N 4a 3.25 .
3 Ga 4a 10 N 4a 3.94 .
3 Ga 4a 11 N 4a 2.12 .
3 Ga 4a 12 N 4a 1.84 .
3 Ga 4a 13 N 4a 2.24 .
3 Ga 4a 14 N 4a 3.86 .
3 Ga 4a 15 N 4a 3.21 .
3 Ga 4a 16 N 4a 1.83 .
4 Ga 4a 5 Fe 4a 3.31 .
4 Ga 4a 6 Fe 4a 3.43 .
4 Ga 4a 7 Fe 4a 3.15 .
4 Ga 4a 8 Fe 4a 2.54 .
4 Ga 4a 9 N 4a 3.94 .
4 Ga 4a 10 N 4a 3.25 .
4 Ga 4a 11 N 4a 1.84 .
4 Ga 4a 12 N 4a 2.12 .
4 Ga 4a 13 N 4a 3.86 .
4 Ga 4a 14 N 4a 2.24 .
4 Ga 4a 15 N 4a 1.83 .
4 Ga 4a 16 N 4a 3.21 .
5 Fe 4a 6 Fe 4a 3.14 .
5 Fe 4a 7 Fe 4a 4.34 .
5 Fe 4a 8 Fe 4a 3.39 .
5 Fe 4a 9 N 4a 3.30 .
5 Fe 4a 10 N 4a 1.74 .
5 Fe 4a 11 N 4a 2.15 .
5 Fe 4a 12 N 4a 3.91 .
5 Fe 4a 13 N 4a 1.98 .
5 Fe 4a 14 N 4a 1.74 .
5 Fe 4a 15 N 4a 3.43 .
5 Fe 4a 16 N 4a 3.91 .
6 Fe 4a 7 Fe 4a 3.39 .
6 Fe 4a 8 Fe 4a 4.34 .
6 Fe 4a 9 N 4a 1.74 .
6 Fe 4a 10 N 4a 3.30 .
6 Fe 4a 11 N 4a 3.91 .
6 Fe 4a 12 N 4a 2.15 .
6 Fe 4a 13 N 4a 1.74 .
6 Fe 4a 14 N 4a 1.98 .
6 Fe 4a 15 N 4a 3.91 .
6 Fe 4a 16 N 4a 3.43 .
7 Fe 4a 8 Fe 4a 3.14 .
7 Fe 4a 9 N 4a 2.15 .
7 Fe 4a 10 N 4a 3.91 .
7 Fe 4a 11 N 4a 3.30 .
7 Fe 4a 12 N 4a 1.74 .
7 Fe 4a 13 N 4a 3.43 .
7 Fe 4a 14 N 4a 3.91 .
7 Fe 4a 15 N 4a 1.98 .
7 Fe 4a 16 N 4a 1.74 .
8 Fe 4a 9 N 4a 3.91 .
8 Fe 4a 10 N 4a 2.15 .
8 Fe 4a 11 N 4a 1.74 .
8 Fe 4a 12 N 4a 3.30 .
8 Fe 4a 13 N 4a 3.91 .
8 Fe 4a 14 N 4a 3.43 .
8 Fe 4a 15 N 4a 1.74 .
8 Fe 4a 16 N 4a 1.98 .
9 N 4a 10 N 4a 3.27 .
9 N 4a 11 N 4a 4.19 .
9 N 4a 12 N 4a 3.36 .
9 N 4a 13 N 4a 2.50 .
9 N 4a 14 N 4a 3.05 .
9 N 4a 15 N 4a 3.27 .
9 N 4a 16 N 4a 3.29 .
10 N 4a 11 N 4a 3.36 .
10 N 4a 12 N 4a 4.19 .
10 N 4a 13 N 4a 3.05 .
10 N 4a 14 N 4a 2.50 .
10 N 4a 15 N 4a 3.29 .
10 N 4a 16 N 4a 3.27 .
11 N 4a 12 N 4a 3.27 .
11 N 4a 13 N 4a 3.27 .
11 N 4a 14 N 4a 3.29 .
11 N 4a 15 N 4a 2.50 .
11 N 4a 16 N 4a 3.05 .
12 N 4a 13 N 4a 3.29 .
12 N 4a 14 N 4a 3.27 .
12 N 4a 15 N 4a 3.05 .
12 N 4a 16 N 4a 2.50 .
13 N 4a 14 N 4a 3.14 .
13 N 4a 15 N 4a 4.31 .
13 N 4a 16 N 4a 3.40 .
14 N 4a 15 N 4a 3.40 .
14 N 4a 16 N 4a 4.31 .
15 N 4a 16 N 4a 3.14 .
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-1246475
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