Material:

Mn2NbN3

ID:

MMD-2939

Explore database:

Compounds with the same formula: Mn2NbN3 (1 entry found)
Compounds with the same elements: Mn-Nb-N (2 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

Mn2NbN3

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)

9.7980

b (Å)

5.7735

c (Å)

4.5236

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

255.898

Density (g/cm3)

6.354

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-402.2 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: Mn2NbN3

1 entry found

Compounds with the same elements: Mn-Nb-N

2 entries found

Binary compounds in Mn-Nb system

1 entry found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Nb-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.54 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.21 T (= 167.1 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 8b 0.298497 0.678783 0.513902 0.50 . .
2 Mn 8b 0.298497 0.321217 0.513902 0.50 . .
3 Mn 8b 0.701503 0.321217 0.013902 0.52 . .
4 Mn 8b 0.701503 0.678783 0.013902 0.52 . .
5 Mn 8b 0.798497 0.178783 0.513902 0.52 . .
6 Mn 8b 0.798497 0.821217 0.513902 0.52 . .
7 Mn 8b 0.201503 0.821217 0.013902 0.52 . .
8 Mn 8b 0.201503 0.178783 0.013902 0.52 . .
9 Nb 4a 0.821191 0.500000 0.578935 -0.03 . .
10 Nb 4a 0.178809 0.500000 0.078935 -0.03 . .
11 Nb 4a 0.321191 0.000000 0.578935 -0.03 . .
12 Nb 4a 0.678809 0.000000 0.078935 -0.03 . .
13 N 8b 0.881023 0.172038 0.110729 -0.02 . .
14 N 8b 0.881023 0.827962 0.110729 -0.02 . .
15 N 8b 0.118977 0.827962 0.610729 -0.02 . .
16 N 8b 0.118977 0.172038 0.610729 -0.02 . .
17 N 8b 0.817321 0.500000 0.083801 -0.00 . .
18 N 8b 0.182679 0.500000 0.583801 0.00 . .
19 N 8b 0.381023 0.672038 0.110729 -0.02 . .
20 N 8b 0.381023 0.327962 0.110729 -0.02 . .
21 N 4a 0.618977 0.327962 0.610729 -0.02 . .
22 N 4a 0.618977 0.672038 0.610729 -0.02 . .
23 N 4a 0.317321 0.000000 0.083801 -0.00 . .
24 N 4a 0.682679 0.000000 0.583801 -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 8b 2 Mn 8b 2.06 .
1 Mn 8b 3 Mn 8b 5.00 .
1 Mn 8b 4 Mn 8b 4.55 .
1 Mn 8b 5 Mn 8b 5.69 .
1 Mn 8b 6 Mn 8b 4.97 .
1 Mn 8b 7 Mn 8b 2.59 .
1 Mn 8b 8 Mn 8b 3.79 .
1 Mn 8b 9 Nb 4a 4.80 .
1 Mn 8b 10 Nb 4a 2.51 .
1 Mn 8b 11 Nb 4a 1.89 .
1 Mn 8b 12 Nb 4a 4.60 .
1 Mn 8b 13 N 8b 5.31 .
1 Mn 8b 14 N 8b 4.56 .
1 Mn 8b 15 N 8b 2.01 .
1 Mn 8b 16 N 8b 3.38 .
1 Mn 8b 17 N 8b 5.20 .
1 Mn 8b 18 N 8b 1.57 .
1 Mn 8b 19 N 8b 2.00 .
1 Mn 8b 20 N 8b 2.84 .
1 Mn 8b 21 N 4a 3.76 .
1 Mn 8b 22 N 4a 3.17 .
1 Mn 8b 23 N 4a 2.69 .
1 Mn 8b 24 N 4a 4.21 .
2 Mn 8b 3 Mn 8b 4.55 .
2 Mn 8b 4 Mn 8b 5.00 .
2 Mn 8b 5 Mn 8b 4.97 .
2 Mn 8b 6 Mn 8b 5.69 .
2 Mn 8b 7 Mn 8b 3.79 .
2 Mn 8b 8 Mn 8b 2.59 .
2 Mn 8b 9 Nb 4a 4.80 .
2 Mn 8b 10 Nb 4a 2.51 .
2 Mn 8b 11 Nb 4a 1.89 .
2 Mn 8b 12 Nb 4a 4.60 .
2 Mn 8b 13 N 8b 4.56 .
2 Mn 8b 14 N 8b 5.31 .
2 Mn 8b 15 N 8b 3.38 .
2 Mn 8b 16 N 8b 2.01 .
2 Mn 8b 17 N 8b 5.20 .
2 Mn 8b 18 N 8b 1.57 .
2 Mn 8b 19 N 8b 2.84 .
2 Mn 8b 20 N 8b 2.00 .
2 Mn 8b 21 N 4a 3.17 .
2 Mn 8b 22 N 4a 3.76 .
2 Mn 8b 23 N 4a 2.69 .
2 Mn 8b 24 N 4a 4.21 .
3 Mn 8b 4 Mn 8b 2.06 .
3 Mn 8b 5 Mn 8b 2.59 .
3 Mn 8b 6 Mn 8b 3.79 .
3 Mn 8b 7 Mn 8b 5.69 .
3 Mn 8b 8 Mn 8b 4.97 .
3 Mn 8b 9 Nb 4a 2.51 .
3 Mn 8b 10 Nb 4a 4.80 .
3 Mn 8b 11 Nb 4a 4.60 .
3 Mn 8b 12 Nb 4a 1.89 .
3 Mn 8b 13 N 8b 2.01 .
3 Mn 8b 14 N 8b 3.38 .
3 Mn 8b 15 N 8b 5.31 .
3 Mn 8b 16 N 8b 4.56 .
3 Mn 8b 17 N 8b 1.57 .
3 Mn 8b 18 N 8b 5.20 .
3 Mn 8b 19 N 8b 3.76 .
3 Mn 8b 20 N 8b 3.17 .
3 Mn 8b 21 N 4a 2.00 .
3 Mn 8b 22 N 4a 2.84 .
3 Mn 8b 23 N 4a 4.21 .
3 Mn 8b 24 N 4a 2.69 .
4 Mn 8b 5 Mn 8b 3.79 .
4 Mn 8b 6 Mn 8b 2.59 .
4 Mn 8b 7 Mn 8b 4.97 .
4 Mn 8b 8 Mn 8b 5.69 .
4 Mn 8b 9 Nb 4a 2.51 .
4 Mn 8b 10 Nb 4a 4.80 .
4 Mn 8b 11 Nb 4a 4.60 .
4 Mn 8b 12 Nb 4a 1.89 .
4 Mn 8b 13 N 8b 3.38 .
4 Mn 8b 14 N 8b 2.01 .
4 Mn 8b 15 N 8b 4.56 .
4 Mn 8b 16 N 8b 5.31 .
4 Mn 8b 17 N 8b 1.57 .
4 Mn 8b 18 N 8b 5.20 .
4 Mn 8b 19 N 8b 3.17 .
4 Mn 8b 20 N 8b 3.76 .
4 Mn 8b 21 N 4a 2.84 .
4 Mn 8b 22 N 4a 2.00 .
4 Mn 8b 23 N 4a 4.21 .
4 Mn 8b 24 N 4a 2.69 .
5 Mn 8b 6 Mn 8b 2.06 .
5 Mn 8b 7 Mn 8b 5.00 .
5 Mn 8b 8 Mn 8b 4.55 .
5 Mn 8b 9 Nb 4a 1.89 .
5 Mn 8b 10 Nb 4a 4.60 .
5 Mn 8b 11 Nb 4a 4.80 .
5 Mn 8b 12 Nb 4a 2.51 .
5 Mn 8b 13 N 8b 2.00 .
5 Mn 8b 14 N 8b 2.84 .
5 Mn 8b 15 N 8b 3.76 .
5 Mn 8b 16 N 8b 3.17 .
5 Mn 8b 17 N 8b 2.69 .
5 Mn 8b 18 N 8b 4.21 .
5 Mn 8b 19 N 8b 5.31 .
5 Mn 8b 20 N 8b 4.56 .
5 Mn 8b 21 N 4a 2.01 .
5 Mn 8b 22 N 4a 3.38 .
5 Mn 8b 23 N 4a 5.20 .
5 Mn 8b 24 N 4a 1.57 .
6 Mn 8b 7 Mn 8b 4.55 .
6 Mn 8b 8 Mn 8b 5.00 .
6 Mn 8b 9 Nb 4a 1.89 .
6 Mn 8b 10 Nb 4a 4.60 .
6 Mn 8b 11 Nb 4a 4.80 .
6 Mn 8b 12 Nb 4a 2.51 .
6 Mn 8b 13 N 8b 2.84 .
6 Mn 8b 14 N 8b 2.00 .
6 Mn 8b 15 N 8b 3.17 .
6 Mn 8b 16 N 8b 3.76 .
6 Mn 8b 17 N 8b 2.69 .
6 Mn 8b 18 N 8b 4.21 .
6 Mn 8b 19 N 8b 4.56 .
6 Mn 8b 20 N 8b 5.31 .
6 Mn 8b 21 N 4a 3.38 .
6 Mn 8b 22 N 4a 2.01 .
6 Mn 8b 23 N 4a 5.20 .
6 Mn 8b 24 N 4a 1.57 .
7 Mn 8b 8 Mn 8b 2.06 .
7 Mn 8b 9 Nb 4a 4.60 .
7 Mn 8b 10 Nb 4a 1.89 .
7 Mn 8b 11 Nb 4a 2.51 .
7 Mn 8b 12 Nb 4a 4.80 .
7 Mn 8b 13 N 8b 3.76 .
7 Mn 8b 14 N 8b 3.17 .
7 Mn 8b 15 N 8b 2.00 .
7 Mn 8b 16 N 8b 2.84 .
7 Mn 8b 17 N 8b 4.21 .
7 Mn 8b 18 N 8b 2.69 .
7 Mn 8b 19 N 8b 2.01 .
7 Mn 8b 20 N 8b 3.38 .
7 Mn 8b 21 N 4a 5.31 .
7 Mn 8b 22 N 4a 4.56 .
7 Mn 8b 23 N 4a 1.57 .
7 Mn 8b 24 N 4a 5.20 .
8 Mn 8b 9 Nb 4a 4.60 .
8 Mn 8b 10 Nb 4a 1.89 .
8 Mn 8b 11 Nb 4a 2.51 .
8 Mn 8b 12 Nb 4a 4.80 .
8 Mn 8b 13 N 8b 3.17 .
8 Mn 8b 14 N 8b 3.76 .
8 Mn 8b 15 N 8b 2.84 .
8 Mn 8b 16 N 8b 2.00 .
8 Mn 8b 17 N 8b 4.21 .
8 Mn 8b 18 N 8b 2.69 .
8 Mn 8b 19 N 8b 3.38 .
8 Mn 8b 20 N 8b 2.01 .
8 Mn 8b 21 N 4a 4.56 .
8 Mn 8b 22 N 4a 5.31 .
8 Mn 8b 23 N 4a 1.57 .
8 Mn 8b 24 N 4a 5.20 .
9 Nb 4a 10 Nb 4a 4.17 .
9 Nb 4a 11 Nb 4a 5.69 .
9 Nb 4a 12 Nb 4a 3.92 .
9 Nb 4a 13 N 8b 2.90 .
9 Nb 4a 14 N 8b 2.90 .
9 Nb 4a 15 N 8b 3.48 .
9 Nb 4a 16 N 8b 3.48 .
9 Nb 4a 17 N 8b 2.24 .
9 Nb 4a 18 N 8b 3.54 .
9 Nb 4a 19 N 8b 4.91 .
9 Nb 4a 20 N 8b 4.91 .
9 Nb 4a 21 N 4a 2.22 .
9 Nb 4a 22 N 4a 2.22 .
9 Nb 4a 23 N 4a 6.08 .
9 Nb 4a 24 N 4a 3.19 .
10 Nb 4a 11 Nb 4a 3.92 .
10 Nb 4a 12 Nb 4a 5.69 .
10 Nb 4a 13 N 8b 3.48 .
10 Nb 4a 14 N 8b 3.48 .
10 Nb 4a 15 N 8b 2.90 .
10 Nb 4a 16 N 8b 2.90 .
10 Nb 4a 17 N 8b 3.54 .
10 Nb 4a 18 N 8b 2.24 .
10 Nb 4a 19 N 8b 2.22 .
10 Nb 4a 20 N 8b 2.22 .
10 Nb 4a 21 N 4a 4.91 .
10 Nb 4a 22 N 4a 4.91 .
10 Nb 4a 23 N 4a 3.19 .
10 Nb 4a 24 N 4a 6.08 .
11 Nb 4a 12 Nb 4a 4.17 .
11 Nb 4a 13 N 8b 4.91 .
11 Nb 4a 14 N 8b 4.91 .
11 Nb 4a 15 N 8b 2.22 .
11 Nb 4a 16 N 8b 2.22 .
11 Nb 4a 17 N 8b 6.08 .
11 Nb 4a 18 N 8b 3.19 .
11 Nb 4a 19 N 8b 2.90 .
11 Nb 4a 20 N 8b 2.90 .
11 Nb 4a 21 N 4a 3.48 .
11 Nb 4a 22 N 4a 3.48 .
11 Nb 4a 23 N 4a 2.24 .
11 Nb 4a 24 N 4a 3.54 .
12 Nb 4a 13 N 8b 2.22 .
12 Nb 4a 14 N 8b 2.22 .
12 Nb 4a 15 N 8b 4.91 .
12 Nb 4a 16 N 8b 4.91 .
12 Nb 4a 17 N 8b 3.19 .
12 Nb 4a 18 N 8b 6.08 .
12 Nb 4a 19 N 8b 3.48 .
12 Nb 4a 20 N 8b 3.48 .
12 Nb 4a 21 N 4a 2.90 .
12 Nb 4a 22 N 4a 2.90 .
12 Nb 4a 23 N 4a 3.54 .
12 Nb 4a 24 N 4a 2.24 .
13 N 8b 14 N 8b 1.99 .
13 N 8b 15 N 8b 3.81 .
13 N 8b 16 N 8b 3.25 .
13 N 8b 17 N 8b 2.00 .
13 N 8b 18 N 8b 4.11 .
13 N 8b 19 N 8b 5.69 .
13 N 8b 20 N 8b 4.98 .
13 N 8b 21 N 4a 3.54 .
13 N 8b 22 N 4a 4.48 .
13 N 8b 23 N 4a 4.39 .
13 N 8b 24 N 4a 3.06 .
14 N 8b 15 N 8b 3.25 .
14 N 8b 16 N 8b 3.81 .
14 N 8b 17 N 8b 2.00 .
14 N 8b 18 N 8b 4.11 .
14 N 8b 19 N 8b 4.98 .
14 N 8b 20 N 8b 5.69 .
14 N 8b 21 N 4a 4.48 .
14 N 8b 22 N 4a 3.54 .
14 N 8b 23 N 4a 4.39 .
14 N 8b 24 N 4a 3.06 .
15 N 8b 16 N 8b 1.99 .
15 N 8b 17 N 8b 4.11 .
15 N 8b 18 N 8b 2.00 .
15 N 8b 19 N 8b 3.54 .
15 N 8b 20 N 8b 4.48 .
15 N 8b 21 N 4a 5.69 .
15 N 8b 22 N 4a 4.98 .
15 N 8b 23 N 4a 3.06 .
15 N 8b 24 N 4a 4.39 .
16 N 8b 17 N 8b 4.11 .
16 N 8b 18 N 8b 2.00 .
16 N 8b 19 N 8b 4.48 .
16 N 8b 20 N 8b 3.54 .
16 N 8b 21 N 4a 4.98 .
16 N 8b 22 N 4a 5.69 .
16 N 8b 23 N 4a 3.06 .
16 N 8b 24 N 4a 4.39 .
17 N 8b 18 N 8b 4.23 .
17 N 8b 19 N 8b 4.39 .
17 N 8b 20 N 8b 4.39 .
17 N 8b 21 N 4a 3.06 .
17 N 8b 22 N 4a 3.06 .
17 N 8b 23 N 4a 5.69 .
17 N 8b 24 N 4a 3.90 .
18 N 8b 19 N 8b 3.06 .
18 N 8b 20 N 8b 3.06 .
18 N 8b 21 N 4a 4.39 .
18 N 8b 22 N 4a 4.39 .
18 N 8b 23 N 4a 3.90 .
18 N 8b 24 N 4a 5.69 .
19 N 8b 20 N 8b 1.99 .
19 N 8b 21 N 4a 3.81 .
19 N 8b 22 N 4a 3.25 .
19 N 8b 23 N 4a 2.00 .
19 N 8b 24 N 4a 4.11 .
20 N 8b 21 N 4a 3.25 .
20 N 8b 22 N 4a 3.81 .
20 N 8b 23 N 4a 2.00 .
20 N 8b 24 N 4a 4.11 .
21 N 4a 22 N 4a 1.99 .
21 N 4a 23 N 4a 4.11 .
21 N 4a 24 N 4a 2.00 .
22 N 4a 23 N 4a 4.11 .
22 N 4a 24 N 4a 2.00 .
23 N 4a 24 N 4a 4.23 .
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-1245448
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