Material:

Mn3Ga3N5

ID:

MMD-2959

Explore database:

Compounds with the same formula: Mn3Ga3N5 (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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Mn3Ga3N5

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

11

Structure search

MP

Lattice parameters:

a (Å)

5.9800

b (Å)

6.1356

c (Å)

7.6589

α (deg.)

93.977

β (deg.)

107.409

γ (deg.)

98.694

Volume (Å3)

263.096

Density (g/cm3)

5.605

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-9.0 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: Mn3Ga3N5

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

5.44 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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 Mn 2i 0.161268 0.622795 0.299172 1.49 . .
2 Mn 2i 0.838732 0.377205 0.700828 1.49 . .
3 Mn 2i 0.762648 0.287183 0.076415 1.98 . .
4 Mn 2i 0.237352 0.712817 0.923585 1.98 . .
5 Mn 2i 0.392317 0.483286 0.718619 -1.20 . .
6 Mn 2i 0.607683 0.516714 0.281381 -1.20 . .
7 Ga 2i 0.856732 0.801256 0.984991 -0.01 . .
8 Ga 2i 0.143268 0.198744 0.015009 -0.01 . .
9 Ga 2i 0.022560 0.160534 0.363890 -0.01 . .
10 Ga 2i 0.977440 0.839466 0.636110 -0.01 . .
11 Ga 2i 0.512228 0.003006 0.323220 0.00 . .
12 Ga 2i 0.487772 0.996994 0.676780 0.00 . .
13 N 2i 0.401218 0.707408 0.188778 -0.01 . .
14 N 2i 0.598782 0.292592 0.811222 -0.01 . .
15 N 2i 0.244923 0.447306 0.480170 0.02 . .
16 N 2i 0.755077 0.552694 0.519830 0.02 . .
17 N 2i 0.839705 0.595289 0.172659 -0.03 . .
18 N 2i 0.160295 0.404711 0.827341 -0.03 . .
19 N 2i 0.776563 0.070121 0.556951 -0.01 . .
20 N 2i 0.223437 0.929879 0.443049 -0.01 . .
21 N 2i 0.478045 0.224691 0.161403 0.00 . .
22 N 2i 0.521956 0.775309 0.838597 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 Mn 2i 2 Mn 2i 4.33 .
1 Mn 2i 3 Mn 2i 2.90 .
1 Mn 2i 4 Mn 2i 3.12 .
1 Mn 2i 5 Mn 2i 3.32 .
1 Mn 2i 6 Mn 2i 2.88 .
1 Mn 2i 7 Ga 2i 2.94 .
1 Mn 2i 8 Ga 2i 3.24 .
1 Mn 2i 9 Ga 2i 2.95 .
1 Mn 2i 10 Ga 2i 3.36 .
1 Mn 2i 11 Ga 2i 2.85 .
1 Mn 2i 12 Ga 2i 3.43 .
1 Mn 2i 13 N 2i 1.90 .
1 Mn 2i 14 N 2i 4.33 .
1 Mn 2i 15 N 2i 1.81 .
1 Mn 2i 16 N 2i 3.34 .
1 Mn 2i 17 N 2i 1.85 .
1 Mn 2i 18 N 2i 3.76 .
1 Mn 2i 19 N 2i 4.10 .
1 Mn 2i 20 N 2i 2.04 .
1 Mn 2i 21 N 2i 3.59 .
1 Mn 2i 22 N 2i 4.01 .
2 Mn 2i 3 Mn 2i 3.12 .
2 Mn 2i 4 Mn 2i 2.90 .
2 Mn 2i 5 Mn 2i 2.88 .
2 Mn 2i 6 Mn 2i 3.32 .
2 Mn 2i 7 Ga 2i 3.24 .
2 Mn 2i 8 Ga 2i 2.94 .
2 Mn 2i 9 Ga 2i 3.36 .
2 Mn 2i 10 Ga 2i 2.95 .
2 Mn 2i 11 Ga 2i 3.43 .
2 Mn 2i 12 Ga 2i 2.85 .
2 Mn 2i 13 N 2i 4.33 .
2 Mn 2i 14 N 2i 1.90 .
2 Mn 2i 15 N 2i 3.34 .
2 Mn 2i 16 N 2i 1.81 .
2 Mn 2i 17 N 2i 3.76 .
2 Mn 2i 18 N 2i 1.85 .
2 Mn 2i 19 N 2i 2.04 .
2 Mn 2i 20 N 2i 4.10 .
2 Mn 2i 21 N 2i 4.01 .
2 Mn 2i 22 N 2i 3.59 .
3 Mn 2i 4 Mn 2i 4.05 .
3 Mn 2i 5 Mn 2i 3.39 .
3 Mn 2i 6 Mn 2i 2.50 .
3 Mn 2i 7 Ga 2i 3.19 .
3 Mn 2i 8 Ga 2i 2.58 .
3 Mn 2i 9 Ga 2i 2.53 .
3 Mn 2i 10 Ga 2i 4.79 .
3 Mn 2i 11 Ga 2i 3.20 .
3 Mn 2i 12 Ga 2i 3.25 .
3 Mn 2i 13 N 2i 3.81 .
3 Mn 2i 14 N 2i 1.98 .
3 Mn 2i 15 N 2i 3.50 .
3 Mn 2i 16 N 2i 3.68 .
3 Mn 2i 17 N 2i 1.92 .
3 Mn 2i 18 N 2i 3.49 .
3 Mn 2i 19 N 2i 3.98 .
3 Mn 2i 20 N 2i 4.28 .
3 Mn 2i 21 N 2i 1.99 .
3 Mn 2i 22 N 2i 3.39 .
4 Mn 2i 5 Mn 2i 2.50 .
4 Mn 2i 6 Mn 2i 3.39 .
4 Mn 2i 7 Ga 2i 2.58 .
4 Mn 2i 8 Ga 2i 3.19 .
4 Mn 2i 9 Ga 2i 4.79 .
4 Mn 2i 10 Ga 2i 2.53 .
4 Mn 2i 11 Ga 2i 3.25 .
4 Mn 2i 12 Ga 2i 3.20 .
4 Mn 2i 13 N 2i 1.98 .
4 Mn 2i 14 N 2i 3.81 .
4 Mn 2i 15 N 2i 3.68 .
4 Mn 2i 16 N 2i 3.50 .
4 Mn 2i 17 N 2i 3.49 .
4 Mn 2i 18 N 2i 1.92 .
4 Mn 2i 19 N 2i 4.28 .
4 Mn 2i 20 N 2i 3.98 .
4 Mn 2i 21 N 2i 3.39 .
4 Mn 2i 22 N 2i 1.99 .
5 Mn 2i 6 Mn 2i 3.94 .
5 Mn 2i 7 Ga 2i 3.18 .
5 Mn 2i 8 Ga 2i 3.49 .
5 Mn 2i 9 Ga 2i 3.24 .
5 Mn 2i 10 Ga 2i 3.50 .
5 Mn 2i 11 Ga 2i 4.37 .
5 Mn 2i 12 Ga 2i 3.13 .
5 Mn 2i 13 N 2i 3.75 .
5 Mn 2i 14 N 2i 1.85 .
5 Mn 2i 15 N 2i 1.76 .
5 Mn 2i 16 N 2i 3.00 .
5 Mn 2i 17 N 2i 3.64 .
5 Mn 2i 18 N 2i 1.84 .
5 Mn 2i 19 N 2i 3.94 .
5 Mn 2i 20 N 2i 3.65 .
5 Mn 2i 21 N 2i 3.77 .
5 Mn 2i 22 N 2i 1.89 .
6 Mn 2i 7 Ga 2i 3.49 .
6 Mn 2i 8 Ga 2i 3.18 .
6 Mn 2i 9 Ga 2i 3.50 .
6 Mn 2i 10 Ga 2i 3.24 .
6 Mn 2i 11 Ga 2i 3.13 .
6 Mn 2i 12 Ga 2i 4.37 .
6 Mn 2i 13 N 2i 1.85 .
6 Mn 2i 14 N 2i 3.75 .
6 Mn 2i 15 N 2i 3.00 .
6 Mn 2i 16 N 2i 1.76 .
6 Mn 2i 17 N 2i 1.84 .
6 Mn 2i 18 N 2i 3.64 .
6 Mn 2i 19 N 2i 3.65 .
6 Mn 2i 20 N 2i 3.94 .
6 Mn 2i 21 N 2i 1.89 .
6 Mn 2i 22 N 2i 3.77 .
7 Ga 2i 8 Ga 2i 2.71 .
7 Ga 2i 9 Ga 2i 3.32 .
7 Ga 2i 10 Ga 2i 2.98 .
7 Ga 2i 11 Ga 2i 3.95 .
7 Ga 2i 12 Ga 2i 3.16 .
7 Ga 2i 13 N 2i 3.32 .
7 Ga 2i 14 N 2i 3.26 .
7 Ga 2i 15 N 2i 4.58 .
7 Ga 2i 16 N 2i 3.61 .
7 Ga 2i 17 N 2i 1.99 .
7 Ga 2i 18 N 2i 3.59 .
7 Ga 2i 19 N 2i 3.71 .
7 Ga 2i 20 N 2i 3.50 .
7 Ga 2i 21 N 2i 4.00 .
7 Ga 2i 22 N 2i 1.96 .
8 Ga 2i 9 Ga 2i 2.98 .
8 Ga 2i 10 Ga 2i 3.32 .
8 Ga 2i 11 Ga 2i 3.16 .
8 Ga 2i 12 Ga 2i 3.95 .
8 Ga 2i 13 N 2i 3.26 .
8 Ga 2i 14 N 2i 3.32 .
8 Ga 2i 15 N 2i 3.61 .
8 Ga 2i 16 N 2i 4.58 .
8 Ga 2i 17 N 2i 3.59 .
8 Ga 2i 18 N 2i 1.99 .
8 Ga 2i 19 N 2i 3.50 .
8 Ga 2i 20 N 2i 3.71 .
8 Ga 2i 21 N 2i 1.96 .
8 Ga 2i 22 N 2i 4.00 .
9 Ga 2i 10 Ga 2i 3.01 .
9 Ga 2i 11 Ga 2i 2.97 .
9 Ga 2i 12 Ga 2i 3.42 .
9 Ga 2i 13 N 2i 4.09 .
9 Ga 2i 14 N 2i 4.00 .
9 Ga 2i 15 N 2i 2.01 .
9 Ga 2i 16 N 2i 3.42 .
9 Ga 2i 17 N 2i 3.30 .
9 Ga 2i 18 N 2i 3.56 .
9 Ga 2i 19 N 2i 2.41 .
9 Ga 2i 20 N 2i 2.00 .
9 Ga 2i 21 N 2i 3.26 .
9 Ga 2i 22 N 2i 4.48 .
10 Ga 2i 11 Ga 2i 3.42 .
10 Ga 2i 12 Ga 2i 2.97 .
10 Ga 2i 13 N 2i 4.00 .
10 Ga 2i 14 N 2i 4.09 .
10 Ga 2i 15 N 2i 3.42 .
10 Ga 2i 16 N 2i 2.01 .
10 Ga 2i 17 N 2i 3.56 .
10 Ga 2i 18 N 2i 3.30 .
10 Ga 2i 19 N 2i 2.00 .
10 Ga 2i 20 N 2i 2.41 .
10 Ga 2i 21 N 2i 4.48 .
10 Ga 2i 22 N 2i 3.26 .
11 Ga 2i 12 Ga 2i 2.76 .
11 Ga 2i 13 N 2i 1.94 .
11 Ga 2i 14 N 2i 3.88 .
11 Ga 2i 15 N 2i 3.67 .
11 Ga 2i 16 N 2i 3.50 .
11 Ga 2i 17 N 2i 3.72 .
11 Ga 2i 18 N 2i 4.78 .
11 Ga 2i 19 N 2i 1.97 .
11 Ga 2i 20 N 2i 2.19 .
11 Ga 2i 21 N 2i 1.90 .
11 Ga 2i 22 N 2i 3.89 .
12 Ga 2i 13 N 2i 3.88 .
12 Ga 2i 14 N 2i 1.94 .
12 Ga 2i 15 N 2i 3.50 .
12 Ga 2i 16 N 2i 3.67 .
12 Ga 2i 17 N 2i 4.78 .
12 Ga 2i 18 N 2i 3.72 .
12 Ga 2i 19 N 2i 2.19 .
12 Ga 2i 20 N 2i 1.97 .
12 Ga 2i 21 N 2i 3.89 .
12 Ga 2i 22 N 2i 1.90 .
13 N 2i 14 N 2i 4.26 .
13 N 2i 15 N 2i 3.11 .
13 N 2i 16 N 2i 3.09 .
13 N 2i 17 N 2i 2.84 .
13 N 2i 18 N 2i 3.05 .
13 N 2i 19 N 2i 3.43 .
13 N 2i 20 N 2i 2.85 .
13 N 2i 21 N 2i 3.07 .
13 N 2i 22 N 2i 3.02 .
14 N 2i 15 N 2i 3.09 .
14 N 2i 16 N 2i 3.11 .
14 N 2i 17 N 2i 3.05 .
14 N 2i 18 N 2i 2.84 .
14 N 2i 19 N 2i 2.85 .
14 N 2i 20 N 2i 3.43 .
14 N 2i 21 N 2i 3.02 .
14 N 2i 22 N 2i 3.07 .
15 N 2i 16 N 2i 2.94 .
15 N 2i 17 N 2i 3.13 .
15 N 2i 18 N 2i 2.87 .
15 N 2i 19 N 2i 3.57 .
15 N 2i 20 N 2i 3.01 .
15 N 2i 21 N 2i 3.45 .
15 N 2i 22 N 2i 3.14 .
16 N 2i 17 N 2i 2.87 .
16 N 2i 18 N 2i 3.13 .
16 N 2i 19 N 2i 3.01 .
16 N 2i 20 N 2i 3.57 .
16 N 2i 21 N 2i 3.14 .
16 N 2i 22 N 2i 3.45 .
17 N 2i 18 N 2i 3.91 .
17 N 2i 19 N 2i 4.14 .
17 N 2i 20 N 2i 2.99 .
17 N 2i 21 N 2i 2.87 .
17 N 2i 22 N 2i 3.08 .
18 N 2i 19 N 2i 2.99 .
18 N 2i 20 N 2i 4.14 .
18 N 2i 21 N 2i 3.08 .
18 N 2i 22 N 2i 2.87 .
19 N 2i 20 N 2i 3.12 .
19 N 2i 21 N 2i 3.31 .
19 N 2i 22 N 2i 3.45 .
20 N 2i 21 N 2i 3.45 .
20 N 2i 22 N 2i 3.31 .
21 N 2i 22 N 2i 3.67 .
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-1245881
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