Material:

MnGa2N3

ID:

MMD-2960

Explore database:

Compounds with the same formula: MnGa2N3 (1 entry found)
Compounds with the same elements: Mn-Ga-N (6 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

MnGa2N3

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)

9.8004

b (Å)

5.5665

c (Å)

5.2082

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

284.128

Density (g/cm3)

5.527

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-204.8 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: MnGa2N3

1 entry found

Compounds with the same elements: Mn-Ga-N

6 entries found

Binary compounds in Mn-Ga system

13 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Ga-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.00 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.66 T (= 525.2 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 Mn 4a 0.655794 0.000000 0.992299 3.08 . .
2 Mn 4a 0.344206 0.000000 0.492299 3.08 . .
3 Mn 4a 0.155794 0.500000 0.992299 3.08 . .
4 Mn 4a 0.844206 0.500000 0.492299 3.08 . .
5 Ga 8b 0.664308 0.668295 0.995056 0.02 . .
6 Ga 8b 0.164308 0.831705 0.995056 0.02 . .
7 Ga 8b 0.835692 0.831705 0.495056 0.02 . .
8 Ga 8b 0.335692 0.668295 0.495056 0.02 . .
9 Ga 8b 0.164308 0.168295 0.995056 0.02 . .
10 Ga 8b 0.664308 0.331705 0.995056 0.02 . .
11 Ga 8b 0.335692 0.331705 0.495056 0.02 . .
12 Ga 8b 0.835692 0.168295 0.495056 0.02 . .
13 N 8b 0.668466 0.668478 0.371997 0.05 . .
14 N 8b 0.168466 0.831522 0.371997 0.05 . .
15 N 8b 0.831534 0.831522 0.871997 0.05 . .
16 N 8b 0.331534 0.668478 0.871997 0.05 . .
17 N 8b 0.675565 0.000000 0.361595 -0.04 . .
18 N 8b 0.324435 0.000000 0.861595 -0.04 . .
19 N 8b 0.168466 0.168478 0.371997 0.05 . .
20 N 8b 0.668466 0.331522 0.371997 0.05 . .
21 N 4a 0.331534 0.331522 0.871997 0.05 . .
22 N 4a 0.831534 0.168478 0.871997 0.05 . .
23 N 4a 0.175565 0.500000 0.361595 -0.04 . .
24 N 4a 0.824435 0.500000 0.861595 -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 Mn 4a 2 Mn 4a 4.01 .
1 Mn 4a 3 Mn 4a 5.64 .
1 Mn 4a 4 Mn 4a 4.24 .
1 Mn 4a 5 Ga 8b 1.85 .
1 Mn 4a 6 Ga 8b 4.91 .
1 Mn 4a 7 Ga 8b 3.27 .
1 Mn 4a 8 Ga 8b 4.47 .
1 Mn 4a 9 Ga 8b 4.91 .
1 Mn 4a 10 Ga 8b 1.85 .
1 Mn 4a 11 Ga 8b 4.47 .
1 Mn 4a 12 Ga 8b 3.27 .
1 Mn 4a 13 N 8b 2.71 .
1 Mn 4a 14 N 8b 5.25 .
1 Mn 4a 15 N 8b 2.06 .
1 Mn 4a 16 N 8b 3.73 .
1 Mn 4a 17 N 8b 1.93 .
1 Mn 4a 18 N 8b 3.32 .
1 Mn 4a 19 N 8b 5.25 .
1 Mn 4a 20 N 8b 2.71 .
1 Mn 4a 21 N 4a 3.73 .
1 Mn 4a 22 N 4a 2.06 .
1 Mn 4a 23 N 4a 5.80 .
1 Mn 4a 24 N 4a 3.31 .
2 Mn 4a 3 Mn 4a 4.24 .
2 Mn 4a 4 Mn 4a 5.64 .
2 Mn 4a 5 Ga 8b 4.47 .
2 Mn 4a 6 Ga 8b 3.27 .
2 Mn 4a 7 Ga 8b 4.91 .
2 Mn 4a 8 Ga 8b 1.85 .
2 Mn 4a 9 Ga 8b 3.27 .
2 Mn 4a 10 Ga 8b 4.47 .
2 Mn 4a 11 Ga 8b 1.85 .
2 Mn 4a 12 Ga 8b 4.91 .
2 Mn 4a 13 N 8b 3.73 .
2 Mn 4a 14 N 8b 2.06 .
2 Mn 4a 15 N 8b 5.25 .
2 Mn 4a 16 N 8b 2.71 .
2 Mn 4a 17 N 8b 3.32 .
2 Mn 4a 18 N 8b 1.93 .
2 Mn 4a 19 N 8b 2.06 .
2 Mn 4a 20 N 8b 3.73 .
2 Mn 4a 21 N 4a 2.71 .
2 Mn 4a 22 N 4a 5.25 .
2 Mn 4a 23 N 4a 3.31 .
2 Mn 4a 24 N 4a 5.80 .
3 Mn 4a 4 Mn 4a 4.01 .
3 Mn 4a 5 Ga 8b 4.91 .
3 Mn 4a 6 Ga 8b 1.85 .
3 Mn 4a 7 Ga 8b 4.47 .
3 Mn 4a 8 Ga 8b 3.27 .
3 Mn 4a 9 Ga 8b 1.85 .
3 Mn 4a 10 Ga 8b 4.91 .
3 Mn 4a 11 Ga 8b 3.27 .
3 Mn 4a 12 Ga 8b 4.47 .
3 Mn 4a 13 N 8b 5.25 .
3 Mn 4a 14 N 8b 2.71 .
3 Mn 4a 15 N 8b 3.73 .
3 Mn 4a 16 N 8b 2.06 .
3 Mn 4a 17 N 8b 5.80 .
3 Mn 4a 18 N 8b 3.31 .
3 Mn 4a 19 N 8b 2.71 .
3 Mn 4a 20 N 8b 5.25 .
3 Mn 4a 21 N 4a 2.06 .
3 Mn 4a 22 N 4a 3.73 .
3 Mn 4a 23 N 4a 1.93 .
3 Mn 4a 24 N 4a 3.32 .
4 Mn 4a 5 Ga 8b 3.27 .
4 Mn 4a 6 Ga 8b 4.47 .
4 Mn 4a 7 Ga 8b 1.85 .
4 Mn 4a 8 Ga 8b 4.91 .
4 Mn 4a 9 Ga 8b 4.47 .
4 Mn 4a 10 Ga 8b 3.27 .
4 Mn 4a 11 Ga 8b 4.91 .
4 Mn 4a 12 Ga 8b 1.85 .
4 Mn 4a 13 N 8b 2.06 .
4 Mn 4a 14 N 8b 3.73 .
4 Mn 4a 15 N 8b 2.71 .
4 Mn 4a 16 N 8b 5.25 .
4 Mn 4a 17 N 8b 3.31 .
4 Mn 4a 18 N 8b 5.80 .
4 Mn 4a 19 N 8b 3.73 .
4 Mn 4a 20 N 8b 2.06 .
4 Mn 4a 21 N 4a 5.25 .
4 Mn 4a 22 N 4a 2.71 .
4 Mn 4a 23 N 4a 3.32 .
4 Mn 4a 24 N 4a 1.93 .
5 Ga 8b 6 Ga 8b 4.98 .
5 Ga 8b 7 Ga 8b 3.23 .
5 Ga 8b 8 Ga 8b 4.14 .
5 Ga 8b 9 Ga 8b 5.64 .
5 Ga 8b 10 Ga 8b 1.87 .
5 Ga 8b 11 Ga 8b 4.55 .
5 Ga 8b 12 Ga 8b 4.17 .
5 Ga 8b 13 N 8b 1.96 .
5 Ga 8b 14 N 8b 5.32 .
5 Ga 8b 15 N 8b 1.98 .
5 Ga 8b 16 N 8b 3.32 .
5 Ga 8b 17 N 8b 2.66 .
5 Ga 8b 18 N 8b 3.87 .
5 Ga 8b 19 N 8b 5.93 .
5 Ga 8b 20 N 8b 2.71 .
5 Ga 8b 21 N 4a 3.82 .
5 Ga 8b 22 N 4a 3.29 .
5 Ga 8b 23 N 4a 5.24 .
5 Ga 8b 24 N 4a 1.96 .
6 Ga 8b 7 Ga 8b 4.14 .
6 Ga 8b 8 Ga 8b 3.23 .
6 Ga 8b 9 Ga 8b 1.87 .
6 Ga 8b 10 Ga 8b 5.64 .
6 Ga 8b 11 Ga 8b 4.17 .
6 Ga 8b 12 Ga 8b 4.55 .
6 Ga 8b 13 N 8b 5.32 .
6 Ga 8b 14 N 8b 1.96 .
6 Ga 8b 15 N 8b 3.32 .
6 Ga 8b 16 N 8b 1.98 .
6 Ga 8b 17 N 8b 5.24 .
6 Ga 8b 18 N 8b 1.96 .
6 Ga 8b 19 N 8b 2.71 .
6 Ga 8b 20 N 8b 5.93 .
6 Ga 8b 21 N 4a 3.29 .
6 Ga 8b 22 N 4a 3.82 .
6 Ga 8b 23 N 4a 2.66 .
6 Ga 8b 24 N 4a 3.87 .
7 Ga 8b 8 Ga 8b 4.98 .
7 Ga 8b 9 Ga 8b 4.55 .
7 Ga 8b 10 Ga 8b 4.17 .
7 Ga 8b 11 Ga 8b 5.64 .
7 Ga 8b 12 Ga 8b 1.87 .
7 Ga 8b 13 N 8b 1.98 .
7 Ga 8b 14 N 8b 3.32 .
7 Ga 8b 15 N 8b 1.96 .
7 Ga 8b 16 N 8b 5.32 .
7 Ga 8b 17 N 8b 1.96 .
7 Ga 8b 18 N 8b 5.24 .
7 Ga 8b 19 N 8b 3.82 .
7 Ga 8b 20 N 8b 3.29 .
7 Ga 8b 21 N 4a 5.93 .
7 Ga 8b 22 N 4a 2.71 .
7 Ga 8b 23 N 4a 3.87 .
7 Ga 8b 24 N 4a 2.66 .
8 Ga 8b 9 Ga 8b 4.17 .
8 Ga 8b 10 Ga 8b 4.55 .
8 Ga 8b 11 Ga 8b 1.87 .
8 Ga 8b 12 Ga 8b 5.64 .
8 Ga 8b 13 N 8b 3.32 .
8 Ga 8b 14 N 8b 1.98 .
8 Ga 8b 15 N 8b 5.32 .
8 Ga 8b 16 N 8b 1.96 .
8 Ga 8b 17 N 8b 3.87 .
8 Ga 8b 18 N 8b 2.66 .
8 Ga 8b 19 N 8b 3.29 .
8 Ga 8b 20 N 8b 3.82 .
8 Ga 8b 21 N 4a 2.71 .
8 Ga 8b 22 N 4a 5.93 .
8 Ga 8b 23 N 4a 1.96 .
8 Ga 8b 24 N 4a 5.24 .
9 Ga 8b 10 Ga 8b 4.98 .
9 Ga 8b 11 Ga 8b 3.23 .
9 Ga 8b 12 Ga 8b 4.14 .
9 Ga 8b 13 N 8b 5.93 .
9 Ga 8b 14 N 8b 2.71 .
9 Ga 8b 15 N 8b 3.82 .
9 Ga 8b 16 N 8b 3.29 .
9 Ga 8b 17 N 8b 5.24 .
9 Ga 8b 18 N 8b 1.96 .
9 Ga 8b 19 N 8b 1.96 .
9 Ga 8b 20 N 8b 5.32 .
9 Ga 8b 21 N 4a 1.98 .
9 Ga 8b 22 N 4a 3.32 .
9 Ga 8b 23 N 4a 2.66 .
9 Ga 8b 24 N 4a 3.87 .
10 Ga 8b 11 Ga 8b 4.14 .
10 Ga 8b 12 Ga 8b 3.23 .
10 Ga 8b 13 N 8b 2.71 .
10 Ga 8b 14 N 8b 5.93 .
10 Ga 8b 15 N 8b 3.29 .
10 Ga 8b 16 N 8b 3.82 .
10 Ga 8b 17 N 8b 2.66 .
10 Ga 8b 18 N 8b 3.87 .
10 Ga 8b 19 N 8b 5.32 .
10 Ga 8b 20 N 8b 1.96 .
10 Ga 8b 21 N 4a 3.32 .
10 Ga 8b 22 N 4a 1.98 .
10 Ga 8b 23 N 4a 5.24 .
10 Ga 8b 24 N 4a 1.96 .
11 Ga 8b 12 Ga 8b 4.98 .
11 Ga 8b 13 N 8b 3.82 .
11 Ga 8b 14 N 8b 3.29 .
11 Ga 8b 15 N 8b 5.93 .
11 Ga 8b 16 N 8b 2.71 .
11 Ga 8b 17 N 8b 3.87 .
11 Ga 8b 18 N 8b 2.66 .
11 Ga 8b 19 N 8b 1.98 .
11 Ga 8b 20 N 8b 3.32 .
11 Ga 8b 21 N 4a 1.96 .
11 Ga 8b 22 N 4a 5.32 .
11 Ga 8b 23 N 4a 1.96 .
11 Ga 8b 24 N 4a 5.24 .
12 Ga 8b 13 N 8b 3.29 .
12 Ga 8b 14 N 8b 3.82 .
12 Ga 8b 15 N 8b 2.71 .
12 Ga 8b 16 N 8b 5.93 .
12 Ga 8b 17 N 8b 1.96 .
12 Ga 8b 18 N 8b 5.24 .
12 Ga 8b 19 N 8b 3.32 .
12 Ga 8b 20 N 8b 1.98 .
12 Ga 8b 21 N 4a 5.32 .
12 Ga 8b 22 N 4a 1.96 .
12 Ga 8b 23 N 4a 3.87 .
12 Ga 8b 24 N 4a 2.66 .
13 N 8b 14 N 8b 4.98 .
13 N 8b 15 N 8b 3.19 .
13 N 8b 16 N 8b 4.21 .
13 N 8b 17 N 8b 1.85 .
13 N 8b 18 N 8b 4.61 .
13 N 8b 19 N 8b 5.64 .
13 N 8b 20 N 8b 1.88 .
13 N 8b 21 N 4a 4.60 .
13 N 8b 22 N 4a 4.13 .
13 N 8b 23 N 4a 4.92 .
13 N 8b 24 N 4a 3.12 .
14 N 8b 15 N 8b 4.21 .
14 N 8b 16 N 8b 3.19 .
14 N 8b 17 N 8b 4.92 .
14 N 8b 18 N 8b 3.12 .
14 N 8b 19 N 8b 1.88 .
14 N 8b 20 N 8b 5.64 .
14 N 8b 21 N 4a 4.13 .
14 N 8b 22 N 4a 4.60 .
14 N 8b 23 N 4a 1.85 .
14 N 8b 24 N 4a 4.61 .
15 N 8b 16 N 8b 4.98 .
15 N 8b 17 N 8b 3.12 .
15 N 8b 18 N 8b 4.92 .
15 N 8b 19 N 8b 4.60 .
15 N 8b 20 N 8b 4.13 .
15 N 8b 21 N 4a 5.64 .
15 N 8b 22 N 4a 1.88 .
15 N 8b 23 N 4a 4.61 .
15 N 8b 24 N 4a 1.85 .
16 N 8b 17 N 8b 4.61 .
16 N 8b 18 N 8b 1.85 .
16 N 8b 19 N 8b 4.13 .
16 N 8b 20 N 8b 4.60 .
16 N 8b 21 N 4a 1.88 .
16 N 8b 22 N 4a 5.64 .
16 N 8b 23 N 4a 3.12 .
16 N 8b 24 N 4a 4.92 .
17 N 8b 18 N 8b 4.32 .
17 N 8b 19 N 8b 4.92 .
17 N 8b 20 N 8b 1.85 .
17 N 8b 21 N 4a 4.61 .
17 N 8b 22 N 4a 3.12 .
17 N 8b 23 N 4a 5.64 .
17 N 8b 24 N 4a 4.08 .
18 N 8b 19 N 8b 3.12 .
18 N 8b 20 N 8b 4.61 .
18 N 8b 21 N 4a 1.85 .
18 N 8b 22 N 4a 4.92 .
18 N 8b 23 N 4a 4.08 .
18 N 8b 24 N 4a 5.64 .
19 N 8b 20 N 8b 4.98 .
19 N 8b 21 N 4a 3.19 .
19 N 8b 22 N 4a 4.21 .
19 N 8b 23 N 4a 1.85 .
19 N 8b 24 N 4a 4.61 .
20 N 8b 21 N 4a 4.21 .
20 N 8b 22 N 4a 3.19 .
20 N 8b 23 N 4a 4.92 .
20 N 8b 24 N 4a 3.12 .
21 N 4a 22 N 4a 4.98 .
21 N 4a 23 N 4a 3.12 .
21 N 4a 24 N 4a 4.92 .
22 N 4a 23 N 4a 4.61 .
22 N 4a 24 N 4a 1.85 .
23 N 4a 24 N 4a 4.32 .
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) = (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-1245903
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