Material:

GaFe19N5

ID:

MMD-2249

Explore database:

Compounds with the same formula: GaFe19N5 (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

tetragonal

Space group number

83

Hermann-Mauguin

P4/m

Hall

-P 4

Point group

4/m

Structure data:

Normalized formula

GaFe19N5

The number of formula units per unit cell

1

The total number of atoms per unit cell

25

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

8.3603

b (Å)

8.3603

c (Å)

3.7950

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

265.250

Density (g/cm3)

7.517

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-55.1 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: GaFe19N5

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

42.69 μB/cell

Averaged magnetic moment

1.71 μB/atom

Magnetic polarization, Js = μ0Ms

1.88 T (= 1496.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.28 MJ/m3 (= -0.47 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.32

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 1a 0.000000 0.000000 0.000000 -0.08 . .
2 Fe 4j 0.098464 0.704643 0.000000 1.93 . .
3 Fe 4j 0.901536 0.295357 0.000000 1.93 . .
4 Fe 4j 0.295357 0.098464 0.000000 1.93 . .
5 Fe 4j 0.704643 0.901536 0.000000 1.93 . .
6 Fe 4k 0.099477 0.199341 0.500000 1.72 . .
7 Fe 4k 0.900523 0.800659 0.500000 1.72 . .
8 Fe 4k 0.800659 0.099477 0.500000 1.72 . .
9 Fe 4k 0.199341 0.900523 0.500000 1.72 . .
10 Fe 4j 0.198742 0.399983 0.000000 2.67 . .
11 Fe 4j 0.801258 0.600017 0.000000 2.67 . .
12 Fe 4j 0.600017 0.198742 0.000000 2.67 . .
13 Fe 4j 0.399983 0.801258 0.000000 2.67 . .
14 Fe 4k 0.300681 0.604197 0.500000 2.00 . .
15 Fe 4k 0.699319 0.395803 0.500000 2.00 . .
16 Fe 4k 0.395803 0.300681 0.500000 2.00 . .
17 Fe 4k 0.604197 0.699319 0.500000 2.00 . .
18 Fe 2f 0.000000 0.500000 0.500000 2.01 . .
19 Fe 2f 0.500000 0.000000 0.500000 2.01 . .
20 Fe 1c 0.500000 0.500000 0.000000 2.06 . .
21 N 4k 0.099156 0.701181 0.500000 0.02 . .
22 N 4k 0.900844 0.298819 0.500000 0.02 . .
23 N 4k 0.298819 0.099156 0.500000 0.02 . .
24 N 4k 0.701181 0.900844 0.500000 0.02 . .
25 N 1d 0.500000 0.500000 0.500000 0.03 . .
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 1a 2 Fe 4j 2.60 .
1 Ga 1a 3 Fe 4j 2.60 .
1 Ga 1a 4 Fe 4j 2.60 .
1 Ga 1a 5 Fe 4j 2.60 .
1 Ga 1a 6 Fe 4k 2.66 .
1 Ga 1a 7 Fe 4k 2.66 .
1 Ga 1a 8 Fe 4k 2.66 .
1 Ga 1a 9 Fe 4k 2.66 .
1 Ga 1a 10 Fe 4j 3.73 .
1 Ga 1a 11 Fe 4j 3.73 .
1 Ga 1a 12 Fe 4j 3.73 .
1 Ga 1a 13 Fe 4j 3.73 .
1 Ga 1a 14 Fe 4k 4.57 .
1 Ga 1a 15 Fe 4k 4.57 .
1 Ga 1a 16 Fe 4k 4.57 .
1 Ga 1a 17 Fe 4k 4.57 .
1 Ga 1a 18 Fe 2f 4.59 .
1 Ga 1a 19 Fe 2f 4.59 .
1 Ga 1a 20 Fe 1c 5.91 .
1 Ga 1a 21 N 4k 3.24 .
1 Ga 1a 22 N 4k 3.24 .
1 Ga 1a 23 N 4k 3.24 .
1 Ga 1a 24 N 4k 3.24 .
1 Ga 1a 25 N 1d 6.21 .
2 Fe 4j 3 Fe 4j 3.80 .
2 Fe 4j 4 Fe 4j 3.68 .
2 Fe 4j 5 Fe 4j 3.68 .
2 Fe 4j 6 Fe 4k 4.55 .
2 Fe 4j 7 Fe 4k 2.64 .
2 Fe 4j 8 Fe 4k 4.55 .
2 Fe 4j 9 Fe 4k 2.64 .
2 Fe 4j 10 Fe 4j 2.68 .
2 Fe 4j 11 Fe 4j 2.63 .
2 Fe 4j 12 Fe 4j 5.87 .
2 Fe 4j 13 Fe 4j 2.65 .
2 Fe 4j 14 Fe 4k 2.68 .
2 Fe 4j 15 Fe 4k 4.63 .
2 Fe 4j 16 Fe 4k 4.60 .
2 Fe 4j 17 Fe 4k 4.55 .
2 Fe 4j 18 Fe 2f 2.68 .
2 Fe 4j 19 Fe 2f 4.58 .
2 Fe 4j 20 Fe 1c 3.77 .
2 Fe 4j 21 N 4k 1.90 .
2 Fe 4j 22 N 4k 4.22 .
2 Fe 4j 23 N 4k 4.16 .
2 Fe 4j 24 N 4k 4.16 .
2 Fe 4j 25 N 1d 4.22 .
3 Fe 4j 4 Fe 4j 3.68 .
3 Fe 4j 5 Fe 4j 3.68 .
3 Fe 4j 6 Fe 4k 2.64 .
3 Fe 4j 7 Fe 4k 4.55 .
3 Fe 4j 8 Fe 4k 2.64 .
3 Fe 4j 9 Fe 4k 4.55 .
3 Fe 4j 10 Fe 4j 2.63 .
3 Fe 4j 11 Fe 4j 2.68 .
3 Fe 4j 12 Fe 4j 2.65 .
3 Fe 4j 13 Fe 4j 5.87 .
3 Fe 4j 14 Fe 4k 4.63 .
3 Fe 4j 15 Fe 4k 2.68 .
3 Fe 4j 16 Fe 4k 4.55 .
3 Fe 4j 17 Fe 4k 4.60 .
3 Fe 4j 18 Fe 2f 2.68 .
3 Fe 4j 19 Fe 2f 4.58 .
3 Fe 4j 20 Fe 1c 3.77 .
3 Fe 4j 21 N 4k 4.22 .
3 Fe 4j 22 N 4k 1.90 .
3 Fe 4j 23 N 4k 4.16 .
3 Fe 4j 24 N 4k 4.16 .
3 Fe 4j 25 N 1d 4.22 .
4 Fe 4j 5 Fe 4j 3.80 .
4 Fe 4j 6 Fe 4k 2.64 .
4 Fe 4j 7 Fe 4k 4.55 .
4 Fe 4j 8 Fe 4k 4.55 .
4 Fe 4j 9 Fe 4k 2.64 .
4 Fe 4j 10 Fe 4j 2.65 .
4 Fe 4j 11 Fe 4j 5.87 .
4 Fe 4j 12 Fe 4j 2.68 .
4 Fe 4j 13 Fe 4j 2.63 .
4 Fe 4j 14 Fe 4k 4.55 .
4 Fe 4j 15 Fe 4k 4.60 .
4 Fe 4j 16 Fe 4k 2.68 .
4 Fe 4j 17 Fe 4k 4.63 .
4 Fe 4j 18 Fe 2f 4.58 .
4 Fe 4j 19 Fe 2f 2.68 .
4 Fe 4j 20 Fe 1c 3.77 .
4 Fe 4j 21 N 4k 4.16 .
4 Fe 4j 22 N 4k 4.16 .
4 Fe 4j 23 N 4k 1.90 .
4 Fe 4j 24 N 4k 4.22 .
4 Fe 4j 25 N 1d 4.22 .
5 Fe 4j 6 Fe 4k 4.55 .
5 Fe 4j 7 Fe 4k 2.64 .
5 Fe 4j 8 Fe 4k 2.64 .
5 Fe 4j 9 Fe 4k 4.55 .
5 Fe 4j 10 Fe 4j 5.87 .
5 Fe 4j 11 Fe 4j 2.65 .
5 Fe 4j 12 Fe 4j 2.63 .
5 Fe 4j 13 Fe 4j 2.68 .
5 Fe 4j 14 Fe 4k 4.60 .
5 Fe 4j 15 Fe 4k 4.55 .
5 Fe 4j 16 Fe 4k 4.63 .
5 Fe 4j 17 Fe 4k 2.68 .
5 Fe 4j 18 Fe 2f 4.58 .
5 Fe 4j 19 Fe 2f 2.68 .
5 Fe 4j 20 Fe 1c 3.77 .
5 Fe 4j 21 N 4k 4.16 .
5 Fe 4j 22 N 4k 4.16 .
5 Fe 4j 23 N 4k 4.22 .
5 Fe 4j 24 N 4k 1.90 .
5 Fe 4j 25 N 1d 4.22 .
6 Fe 4k 7 Fe 4k 3.73 .
6 Fe 4k 8 Fe 4k 2.63 .
6 Fe 4k 9 Fe 4k 2.63 .
6 Fe 4k 10 Fe 4j 2.67 .
6 Fe 4k 11 Fe 4j 4.59 .
6 Fe 4k 12 Fe 4j 4.59 .
6 Fe 4k 13 Fe 4j 4.58 .
6 Fe 4k 14 Fe 4k 3.78 .
6 Fe 4k 15 Fe 4k 3.73 .
6 Fe 4k 16 Fe 4k 2.62 .
6 Fe 4k 17 Fe 4k 5.88 .
6 Fe 4k 18 Fe 2f 2.65 .
6 Fe 4k 19 Fe 2f 3.74 .
6 Fe 4k 20 Fe 1c 4.60 .
6 Fe 4k 21 N 4k 4.16 .
6 Fe 4k 22 N 4k 1.86 .
6 Fe 4k 23 N 4k 1.87 .
6 Fe 4k 24 N 4k 4.16 .
6 Fe 4k 25 N 1d 4.19 .
7 Fe 4k 8 Fe 4k 2.63 .
7 Fe 4k 9 Fe 4k 2.63 .
7 Fe 4k 10 Fe 4j 4.59 .
7 Fe 4k 11 Fe 4j 2.67 .
7 Fe 4k 12 Fe 4j 4.58 .
7 Fe 4k 13 Fe 4j 4.59 .
7 Fe 4k 14 Fe 4k 3.73 .
7 Fe 4k 15 Fe 4k 3.78 .
7 Fe 4k 16 Fe 4k 5.88 .
7 Fe 4k 17 Fe 4k 2.62 .
7 Fe 4k 18 Fe 2f 2.65 .
7 Fe 4k 19 Fe 2f 3.74 .
7 Fe 4k 20 Fe 1c 4.60 .
7 Fe 4k 21 N 4k 1.86 .
7 Fe 4k 22 N 4k 4.16 .
7 Fe 4k 23 N 4k 4.16 .
7 Fe 4k 24 N 4k 1.87 .
7 Fe 4k 25 N 1d 4.19 .
8 Fe 4k 9 Fe 4k 3.73 .
8 Fe 4k 10 Fe 4j 4.58 .
8 Fe 4k 11 Fe 4j 4.59 .
8 Fe 4k 12 Fe 4j 2.67 .
8 Fe 4k 13 Fe 4j 4.59 .
8 Fe 4k 14 Fe 4k 5.88 .
8 Fe 4k 15 Fe 4k 2.62 .
8 Fe 4k 16 Fe 4k 3.78 .
8 Fe 4k 17 Fe 4k 3.73 .
8 Fe 4k 18 Fe 2f 3.74 .
8 Fe 4k 19 Fe 2f 2.65 .
8 Fe 4k 20 Fe 1c 4.60 .
8 Fe 4k 21 N 4k 4.16 .
8 Fe 4k 22 N 4k 1.87 .
8 Fe 4k 23 N 4k 4.16 .
8 Fe 4k 24 N 4k 1.86 .
8 Fe 4k 25 N 1d 4.19 .
9 Fe 4k 10 Fe 4j 4.59 .
9 Fe 4k 11 Fe 4j 4.58 .
9 Fe 4k 12 Fe 4j 4.59 .
9 Fe 4k 13 Fe 4j 2.67 .
9 Fe 4k 14 Fe 4k 2.62 .
9 Fe 4k 15 Fe 4k 5.88 .
9 Fe 4k 16 Fe 4k 3.73 .
9 Fe 4k 17 Fe 4k 3.78 .
9 Fe 4k 18 Fe 2f 3.74 .
9 Fe 4k 19 Fe 2f 2.65 .
9 Fe 4k 20 Fe 1c 4.60 .
9 Fe 4k 21 N 4k 1.87 .
9 Fe 4k 22 N 4k 4.16 .
9 Fe 4k 23 N 4k 1.86 .
9 Fe 4k 24 N 4k 4.16 .
9 Fe 4k 25 N 1d 4.19 .
10 Fe 4j 11 Fe 4j 3.72 .
10 Fe 4j 12 Fe 4j 3.75 .
10 Fe 4j 13 Fe 4j 3.75 .
10 Fe 4j 14 Fe 4k 2.69 .
10 Fe 4j 15 Fe 4k 4.59 .
10 Fe 4j 16 Fe 4k 2.65 .
10 Fe 4j 17 Fe 4k 4.62 .
10 Fe 4j 18 Fe 2f 2.66 .
10 Fe 4j 19 Fe 2f 4.60 .
10 Fe 4j 20 Fe 1c 2.65 .
10 Fe 4j 21 N 4k 3.26 .
10 Fe 4j 22 N 4k 3.24 .
10 Fe 4j 23 N 4k 3.26 .
10 Fe 4j 24 N 4k 6.19 .
10 Fe 4j 25 N 1d 3.26 .
11 Fe 4j 12 Fe 4j 3.75 .
11 Fe 4j 13 Fe 4j 3.75 .
11 Fe 4j 14 Fe 4k 4.59 .
11 Fe 4j 15 Fe 4k 2.69 .
11 Fe 4j 16 Fe 4k 4.62 .
11 Fe 4j 17 Fe 4k 2.65 .
11 Fe 4j 18 Fe 2f 2.66 .
11 Fe 4j 19 Fe 2f 4.60 .
11 Fe 4j 20 Fe 1c 2.65 .
11 Fe 4j 21 N 4k 3.24 .
11 Fe 4j 22 N 4k 3.26 .
11 Fe 4j 23 N 4k 6.19 .
11 Fe 4j 24 N 4k 3.26 .
11 Fe 4j 25 N 1d 3.26 .
12 Fe 4j 13 Fe 4j 3.72 .
12 Fe 4j 14 Fe 4k 4.62 .
12 Fe 4j 15 Fe 4k 2.65 .
12 Fe 4j 16 Fe 4k 2.69 .
12 Fe 4j 17 Fe 4k 4.59 .
12 Fe 4j 18 Fe 2f 4.60 .
12 Fe 4j 19 Fe 2f 2.66 .
12 Fe 4j 20 Fe 1c 2.65 .
12 Fe 4j 21 N 4k 6.19 .
12 Fe 4j 22 N 4k 3.26 .
12 Fe 4j 23 N 4k 3.26 .
12 Fe 4j 24 N 4k 3.24 .
12 Fe 4j 25 N 1d 3.26 .
13 Fe 4j 14 Fe 4k 2.65 .
13 Fe 4j 15 Fe 4k 4.62 .
13 Fe 4j 16 Fe 4k 4.59 .
13 Fe 4j 17 Fe 4k 2.69 .
13 Fe 4j 18 Fe 2f 4.60 .
13 Fe 4j 19 Fe 2f 2.66 .
13 Fe 4j 20 Fe 1c 2.65 .
13 Fe 4j 21 N 4k 3.26 .
13 Fe 4j 22 N 4k 6.19 .
13 Fe 4j 23 N 4k 3.24 .
13 Fe 4j 24 N 4k 3.26 .
13 Fe 4j 25 N 1d 3.26 .
14 Fe 4k 15 Fe 4k 3.76 .
14 Fe 4k 16 Fe 4k 2.66 .
14 Fe 4k 17 Fe 4k 2.66 .
14 Fe 4k 18 Fe 2f 2.66 .
14 Fe 4k 19 Fe 2f 3.70 .
14 Fe 4k 20 Fe 1c 2.67 .
14 Fe 4k 21 N 4k 1.87 .
14 Fe 4k 22 N 4k 4.21 .
14 Fe 4k 23 N 4k 4.14 .
14 Fe 4k 24 N 4k 4.17 .
14 Fe 4k 25 N 1d 1.88 .
15 Fe 4k 16 Fe 4k 2.66 .
15 Fe 4k 17 Fe 4k 2.66 .
15 Fe 4k 18 Fe 2f 2.66 .
15 Fe 4k 19 Fe 2f 3.70 .
15 Fe 4k 20 Fe 1c 2.67 .
15 Fe 4k 21 N 4k 4.21 .
15 Fe 4k 22 N 4k 1.87 .
15 Fe 4k 23 N 4k 4.17 .
15 Fe 4k 24 N 4k 4.14 .
15 Fe 4k 25 N 1d 1.88 .
16 Fe 4k 17 Fe 4k 3.76 .
16 Fe 4k 18 Fe 2f 3.70 .
16 Fe 4k 19 Fe 2f 2.66 .
16 Fe 4k 20 Fe 1c 2.67 .
16 Fe 4k 21 N 4k 4.17 .
16 Fe 4k 22 N 4k 4.14 .
16 Fe 4k 23 N 4k 1.87 .
16 Fe 4k 24 N 4k 4.21 .
16 Fe 4k 25 N 1d 1.88 .
17 Fe 4k 18 Fe 2f 3.70 .
17 Fe 4k 19 Fe 2f 2.66 .
17 Fe 4k 20 Fe 1c 2.67 .
17 Fe 4k 21 N 4k 4.14 .
17 Fe 4k 22 N 4k 4.17 .
17 Fe 4k 23 N 4k 4.21 .
17 Fe 4k 24 N 4k 1.87 .
17 Fe 4k 25 N 1d 1.88 .
18 Fe 2f 19 Fe 2f 5.91 .
18 Fe 2f 20 Fe 1c 4.59 .
18 Fe 2f 21 N 4k 1.88 .
18 Fe 2f 22 N 4k 1.88 .
18 Fe 2f 23 N 4k 4.18 .
18 Fe 2f 24 N 4k 4.18 .
18 Fe 2f 25 N 1d 4.18 .
19 Fe 2f 20 Fe 1c 4.59 .
19 Fe 2f 21 N 4k 4.18 .
19 Fe 2f 22 N 4k 4.18 .
19 Fe 2f 23 N 4k 1.88 .
19 Fe 2f 24 N 4k 1.88 .
19 Fe 2f 25 N 1d 4.18 .
20 Fe 1c 21 N 4k 4.20 .
20 Fe 1c 22 N 4k 4.20 .
20 Fe 1c 23 N 4k 4.20 .
20 Fe 1c 24 N 4k 4.20 .
20 Fe 1c 25 N 1d 1.90 .
21 N 4k 22 N 4k 3.75 .
21 N 4k 23 N 4k 3.72 .
21 N 4k 24 N 4k 3.72 .
21 N 4k 25 N 1d 3.75 .
22 N 4k 23 N 4k 3.72 .
22 N 4k 24 N 4k 3.72 .
22 N 4k 25 N 1d 3.75 .
23 N 4k 24 N 4k 3.75 .
23 N 4k 25 N 1d 3.75 .
24 N 4k 25 N 1d 3.75 .
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) = (8, 8, 16) 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-1225232
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