Material:

MnAl2N3

ID:

MMD-2950

Explore database:

Compounds with the same formula: MnAl2N3 (1 entry found)
Compounds with the same elements: Mn-Al-N (5 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

MnAl2N3

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)

9.6686

b (Å)

5.5325

c (Å)

4.9700

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

265.853

Density (g/cm3)

3.771

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-859.8 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: MnAl2N3

1 entry found

Compounds with the same elements: Mn-Al-N

5 entries found

Binary compounds in Mn-Al system

11 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Al-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

0.70 T (= 557.0 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 4a 0.659374 0.000000 0.988732 3.08 . .
2 Mn 4a 0.340626 0.000000 0.488732 3.08 . .
3 Mn 4a 0.159374 0.500000 0.988732 3.08 . .
4 Mn 4a 0.840626 0.500000 0.488732 3.08 . .
5 Al 8b 0.661714 0.670302 0.989722 0.01 . .
6 Al 8b 0.161714 0.829698 0.989722 0.01 . .
7 Al 8b 0.838286 0.829698 0.489722 0.01 . .
8 Al 8b 0.338286 0.670302 0.489722 0.01 . .
9 Al 8b 0.161714 0.170302 0.989722 0.01 . .
10 Al 8b 0.661714 0.329698 0.989722 0.01 . .
11 Al 8b 0.338286 0.329698 0.489722 0.01 . .
12 Al 8b 0.838286 0.170302 0.489722 0.01 . .
13 N 8b 0.662593 0.673716 0.371681 0.06 . .
14 N 8b 0.162593 0.826284 0.371681 0.06 . .
15 N 8b 0.837407 0.826284 0.871681 0.06 . .
16 N 8b 0.337407 0.673716 0.871681 0.06 . .
17 N 8b 0.685767 0.000000 0.376461 -0.03 . .
18 N 8b 0.314233 0.000000 0.876461 -0.03 . .
19 N 8b 0.162593 0.173716 0.371681 0.06 . .
20 N 8b 0.662593 0.326284 0.371681 0.06 . .
21 N 4a 0.337407 0.326284 0.871681 0.06 . .
22 N 4a 0.837407 0.173716 0.871681 0.06 . .
23 N 4a 0.185767 0.500000 0.376461 -0.03 . .
24 N 4a 0.814233 0.500000 0.876461 -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 Mn 4a 2 Mn 4a 3.96 .
1 Mn 4a 3 Mn 4a 5.57 .
1 Mn 4a 4 Mn 4a 4.11 .
1 Mn 4a 5 Al 8b 1.82 .
1 Mn 4a 6 Al 8b 4.90 .
1 Mn 4a 7 Al 8b 3.17 .
1 Mn 4a 8 Al 8b 4.37 .
1 Mn 4a 9 Al 8b 4.90 .
1 Mn 4a 10 Al 8b 1.82 .
1 Mn 4a 11 Al 8b 4.37 .
1 Mn 4a 12 Al 8b 3.17 .
1 Mn 4a 13 N 8b 2.62 .
1 Mn 4a 14 N 8b 5.26 .
1 Mn 4a 15 N 8b 2.06 .
1 Mn 4a 16 N 8b 3.65 .
1 Mn 4a 17 N 8b 1.94 .
1 Mn 4a 18 N 8b 3.38 .
1 Mn 4a 19 N 8b 5.26 .
1 Mn 4a 20 N 8b 2.62 .
1 Mn 4a 21 N 4a 3.65 .
1 Mn 4a 22 N 4a 2.06 .
1 Mn 4a 23 N 4a 5.69 .
1 Mn 4a 24 N 4a 3.19 .
2 Mn 4a 3 Mn 4a 4.11 .
2 Mn 4a 4 Mn 4a 5.57 .
2 Mn 4a 5 Al 8b 4.37 .
2 Mn 4a 6 Al 8b 3.17 .
2 Mn 4a 7 Al 8b 4.90 .
2 Mn 4a 8 Al 8b 1.82 .
2 Mn 4a 9 Al 8b 3.17 .
2 Mn 4a 10 Al 8b 4.37 .
2 Mn 4a 11 Al 8b 1.82 .
2 Mn 4a 12 Al 8b 4.90 .
2 Mn 4a 13 N 8b 3.65 .
2 Mn 4a 14 N 8b 2.06 .
2 Mn 4a 15 N 8b 5.26 .
2 Mn 4a 16 N 8b 2.62 .
2 Mn 4a 17 N 8b 3.38 .
2 Mn 4a 18 N 8b 1.94 .
2 Mn 4a 19 N 8b 2.06 .
2 Mn 4a 20 N 8b 3.65 .
2 Mn 4a 21 N 4a 2.62 .
2 Mn 4a 22 N 4a 5.26 .
2 Mn 4a 23 N 4a 3.19 .
2 Mn 4a 24 N 4a 5.69 .
3 Mn 4a 4 Mn 4a 3.96 .
3 Mn 4a 5 Al 8b 4.90 .
3 Mn 4a 6 Al 8b 1.82 .
3 Mn 4a 7 Al 8b 4.37 .
3 Mn 4a 8 Al 8b 3.17 .
3 Mn 4a 9 Al 8b 1.82 .
3 Mn 4a 10 Al 8b 4.90 .
3 Mn 4a 11 Al 8b 3.17 .
3 Mn 4a 12 Al 8b 4.37 .
3 Mn 4a 13 N 8b 5.26 .
3 Mn 4a 14 N 8b 2.62 .
3 Mn 4a 15 N 8b 3.65 .
3 Mn 4a 16 N 8b 2.06 .
3 Mn 4a 17 N 8b 5.69 .
3 Mn 4a 18 N 8b 3.19 .
3 Mn 4a 19 N 8b 2.62 .
3 Mn 4a 20 N 8b 5.26 .
3 Mn 4a 21 N 4a 2.06 .
3 Mn 4a 22 N 4a 3.65 .
3 Mn 4a 23 N 4a 1.94 .
3 Mn 4a 24 N 4a 3.38 .
4 Mn 4a 5 Al 8b 3.17 .
4 Mn 4a 6 Al 8b 4.37 .
4 Mn 4a 7 Al 8b 1.82 .
4 Mn 4a 8 Al 8b 4.90 .
4 Mn 4a 9 Al 8b 4.37 .
4 Mn 4a 10 Al 8b 3.17 .
4 Mn 4a 11 Al 8b 4.90 .
4 Mn 4a 12 Al 8b 1.82 .
4 Mn 4a 13 N 8b 2.06 .
4 Mn 4a 14 N 8b 3.65 .
4 Mn 4a 15 N 8b 2.62 .
4 Mn 4a 16 N 8b 5.26 .
4 Mn 4a 17 N 8b 3.19 .
4 Mn 4a 18 N 8b 5.69 .
4 Mn 4a 19 N 8b 3.65 .
4 Mn 4a 20 N 8b 2.06 .
4 Mn 4a 21 N 4a 5.26 .
4 Mn 4a 22 N 4a 2.62 .
4 Mn 4a 23 N 4a 3.38 .
4 Mn 4a 24 N 4a 1.94 .
5 Al 8b 6 Al 8b 4.91 .
5 Al 8b 7 Al 8b 3.14 .
5 Al 8b 8 Al 8b 3.99 .
5 Al 8b 9 Al 8b 5.57 .
5 Al 8b 10 Al 8b 1.88 .
5 Al 8b 11 Al 8b 4.42 .
5 Al 8b 12 Al 8b 4.09 .
5 Al 8b 13 N 8b 1.90 .
5 Al 8b 14 N 8b 5.26 .
5 Al 8b 15 N 8b 1.99 .
5 Al 8b 16 N 8b 3.19 .
5 Al 8b 17 N 8b 2.66 .
5 Al 8b 18 N 8b 3.86 .
5 Al 8b 19 N 8b 5.87 .
5 Al 8b 20 N 8b 2.69 .
5 Al 8b 21 N 4a 3.71 .
5 Al 8b 22 N 4a 3.28 .
5 Al 8b 23 N 4a 5.08 .
5 Al 8b 24 N 4a 1.84 .
6 Al 8b 7 Al 8b 3.99 .
6 Al 8b 8 Al 8b 3.14 .
6 Al 8b 9 Al 8b 1.88 .
6 Al 8b 10 Al 8b 5.57 .
6 Al 8b 11 Al 8b 4.09 .
6 Al 8b 12 Al 8b 4.42 .
6 Al 8b 13 N 8b 5.26 .
6 Al 8b 14 N 8b 1.90 .
6 Al 8b 15 N 8b 3.19 .
6 Al 8b 16 N 8b 1.99 .
6 Al 8b 17 N 8b 5.08 .
6 Al 8b 18 N 8b 1.84 .
6 Al 8b 19 N 8b 2.69 .
6 Al 8b 20 N 8b 5.87 .
6 Al 8b 21 N 4a 3.28 .
6 Al 8b 22 N 4a 3.71 .
6 Al 8b 23 N 4a 2.66 .
6 Al 8b 24 N 4a 3.86 .
7 Al 8b 8 Al 8b 4.91 .
7 Al 8b 9 Al 8b 4.42 .
7 Al 8b 10 Al 8b 4.09 .
7 Al 8b 11 Al 8b 5.57 .
7 Al 8b 12 Al 8b 1.88 .
7 Al 8b 13 N 8b 1.99 .
7 Al 8b 14 N 8b 3.19 .
7 Al 8b 15 N 8b 1.90 .
7 Al 8b 16 N 8b 5.26 .
7 Al 8b 17 N 8b 1.84 .
7 Al 8b 18 N 8b 5.08 .
7 Al 8b 19 N 8b 3.71 .
7 Al 8b 20 N 8b 3.28 .
7 Al 8b 21 N 4a 5.87 .
7 Al 8b 22 N 4a 2.69 .
7 Al 8b 23 N 4a 3.86 .
7 Al 8b 24 N 4a 2.66 .
8 Al 8b 9 Al 8b 4.09 .
8 Al 8b 10 Al 8b 4.42 .
8 Al 8b 11 Al 8b 1.88 .
8 Al 8b 12 Al 8b 5.57 .
8 Al 8b 13 N 8b 3.19 .
8 Al 8b 14 N 8b 1.99 .
8 Al 8b 15 N 8b 5.26 .
8 Al 8b 16 N 8b 1.90 .
8 Al 8b 17 N 8b 3.86 .
8 Al 8b 18 N 8b 2.66 .
8 Al 8b 19 N 8b 3.28 .
8 Al 8b 20 N 8b 3.71 .
8 Al 8b 21 N 4a 2.69 .
8 Al 8b 22 N 4a 5.87 .
8 Al 8b 23 N 4a 1.84 .
8 Al 8b 24 N 4a 5.08 .
9 Al 8b 10 Al 8b 4.91 .
9 Al 8b 11 Al 8b 3.14 .
9 Al 8b 12 Al 8b 3.99 .
9 Al 8b 13 N 8b 5.87 .
9 Al 8b 14 N 8b 2.69 .
9 Al 8b 15 N 8b 3.71 .
9 Al 8b 16 N 8b 3.28 .
9 Al 8b 17 N 8b 5.08 .
9 Al 8b 18 N 8b 1.84 .
9 Al 8b 19 N 8b 1.90 .
9 Al 8b 20 N 8b 5.26 .
9 Al 8b 21 N 4a 1.99 .
9 Al 8b 22 N 4a 3.19 .
9 Al 8b 23 N 4a 2.66 .
9 Al 8b 24 N 4a 3.86 .
10 Al 8b 11 Al 8b 3.99 .
10 Al 8b 12 Al 8b 3.14 .
10 Al 8b 13 N 8b 2.69 .
10 Al 8b 14 N 8b 5.87 .
10 Al 8b 15 N 8b 3.28 .
10 Al 8b 16 N 8b 3.71 .
10 Al 8b 17 N 8b 2.66 .
10 Al 8b 18 N 8b 3.86 .
10 Al 8b 19 N 8b 5.26 .
10 Al 8b 20 N 8b 1.90 .
10 Al 8b 21 N 4a 3.19 .
10 Al 8b 22 N 4a 1.99 .
10 Al 8b 23 N 4a 5.08 .
10 Al 8b 24 N 4a 1.84 .
11 Al 8b 12 Al 8b 4.91 .
11 Al 8b 13 N 8b 3.71 .
11 Al 8b 14 N 8b 3.28 .
11 Al 8b 15 N 8b 5.87 .
11 Al 8b 16 N 8b 2.69 .
11 Al 8b 17 N 8b 3.86 .
11 Al 8b 18 N 8b 2.66 .
11 Al 8b 19 N 8b 1.99 .
11 Al 8b 20 N 8b 3.19 .
11 Al 8b 21 N 4a 1.90 .
11 Al 8b 22 N 4a 5.26 .
11 Al 8b 23 N 4a 1.84 .
11 Al 8b 24 N 4a 5.08 .
12 Al 8b 13 N 8b 3.28 .
12 Al 8b 14 N 8b 3.71 .
12 Al 8b 15 N 8b 2.69 .
12 Al 8b 16 N 8b 5.87 .
12 Al 8b 17 N 8b 1.84 .
12 Al 8b 18 N 8b 5.08 .
12 Al 8b 19 N 8b 3.19 .
12 Al 8b 20 N 8b 1.99 .
12 Al 8b 21 N 4a 5.26 .
12 Al 8b 22 N 4a 1.90 .
12 Al 8b 23 N 4a 3.86 .
12 Al 8b 24 N 4a 2.66 .
13 N 8b 14 N 8b 4.91 .
13 N 8b 15 N 8b 3.12 .
13 N 8b 16 N 8b 4.01 .
13 N 8b 17 N 8b 1.82 .
13 N 8b 18 N 8b 4.55 .
13 N 8b 19 N 8b 5.57 .
13 N 8b 20 N 8b 1.92 .
13 N 8b 21 N 4a 4.44 .
13 N 8b 22 N 4a 4.08 .
13 N 8b 23 N 4a 4.71 .
13 N 8b 24 N 4a 3.02 .
14 N 8b 15 N 8b 4.01 .
14 N 8b 16 N 8b 3.12 .
14 N 8b 17 N 8b 4.71 .
14 N 8b 18 N 8b 3.02 .
14 N 8b 19 N 8b 1.92 .
14 N 8b 20 N 8b 5.57 .
14 N 8b 21 N 4a 4.08 .
14 N 8b 22 N 4a 4.44 .
14 N 8b 23 N 4a 1.82 .
14 N 8b 24 N 4a 4.55 .
15 N 8b 16 N 8b 4.91 .
15 N 8b 17 N 8b 3.02 .
15 N 8b 18 N 8b 4.71 .
15 N 8b 19 N 8b 4.44 .
15 N 8b 20 N 8b 4.08 .
15 N 8b 21 N 4a 5.57 .
15 N 8b 22 N 4a 1.92 .
15 N 8b 23 N 4a 4.55 .
15 N 8b 24 N 4a 1.82 .
16 N 8b 17 N 8b 4.55 .
16 N 8b 18 N 8b 1.82 .
16 N 8b 19 N 8b 4.08 .
16 N 8b 20 N 8b 4.44 .
16 N 8b 21 N 4a 1.92 .
16 N 8b 22 N 4a 5.57 .
16 N 8b 23 N 4a 3.02 .
16 N 8b 24 N 4a 4.71 .
17 N 8b 18 N 8b 4.37 .
17 N 8b 19 N 8b 4.71 .
17 N 8b 20 N 8b 1.82 .
17 N 8b 21 N 4a 4.55 .
17 N 8b 22 N 4a 3.02 .
17 N 8b 23 N 4a 5.57 .
17 N 8b 24 N 4a 3.92 .
18 N 8b 19 N 8b 3.02 .
18 N 8b 20 N 8b 4.55 .
18 N 8b 21 N 4a 1.82 .
18 N 8b 22 N 4a 4.71 .
18 N 8b 23 N 4a 3.92 .
18 N 8b 24 N 4a 5.57 .
19 N 8b 20 N 8b 4.91 .
19 N 8b 21 N 4a 3.12 .
19 N 8b 22 N 4a 4.01 .
19 N 8b 23 N 4a 1.82 .
19 N 8b 24 N 4a 4.55 .
20 N 8b 21 N 4a 4.01 .
20 N 8b 22 N 4a 3.12 .
20 N 8b 23 N 4a 4.71 .
20 N 8b 24 N 4a 3.02 .
21 N 4a 22 N 4a 4.91 .
21 N 4a 23 N 4a 3.02 .
21 N 4a 24 N 4a 4.71 .
22 N 4a 23 N 4a 4.55 .
22 N 4a 24 N 4a 1.82 .
23 N 4a 24 N 4a 4.37 .
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-1245638
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