Material:

Mn(NiN)2

ID:

MMD-2683

Explore database:

Compounds with the same formula: Mn(NiN)2 (2 entries found)
Compounds with the same elements: Mn-Ni-N (11 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Mn(NiN)2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.0481

b (Å)

2.8137

c (Å)

13.9526

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.179

Density (g/cm3)

6.715

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

175.2 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: Mn(NiN)2

2 entries found

Compounds with the same elements: Mn-Ni-N

11 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.04 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 4c 0.250000 0.376979 0.197480 0.02 . .
2 Mn 4c 0.250000 0.876979 0.302520 0.02 . .
3 Mn 4c 0.750000 0.623021 0.802520 0.02 . .
4 Mn 4c 0.750000 0.123021 0.697480 0.02 . .
5 Ni 4c 0.250000 0.704271 0.967207 -0.00 . .
6 Ni 4c 0.250000 0.204271 0.532793 -0.00 . .
7 Ni 4c 0.750000 0.295729 0.032793 -0.00 . .
8 Ni 4c 0.750000 0.795729 0.467207 -0.00 . .
9 Ni 4c 0.250000 0.185652 0.867016 -0.00 . .
10 Ni 4c 0.250000 0.685652 0.632984 -0.00 . .
11 Ni 4c 0.750000 0.814348 0.132984 -0.00 . .
12 Ni 4c 0.750000 0.314348 0.367016 -0.00 . .
13 N 4c 0.250000 0.527239 0.314674 -0.00 . .
14 N 4c 0.250000 0.027239 0.185326 -0.00 . .
15 N 4c 0.750000 0.472761 0.685326 -0.00 . .
16 N 4c 0.750000 0.972761 0.814674 -0.00 . .
17 N 4c 0.250000 0.554367 0.089859 -0.00 . .
18 N 4c 0.250000 0.054367 0.410141 -0.00 . .
19 N 4c 0.750000 0.445633 0.910141 -0.00 . .
20 N 4c 0.750000 0.945633 0.589859 -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 4c 2 Mn 4c 2.03 .
1 Mn 4c 3 Mn 4c 6.10 .
1 Mn 4c 4 Mn 4c 7.45 .
1 Mn 4c 5 Ni 4c 3.34 .
1 Mn 4c 6 Ni 4c 4.70 .
1 Mn 4c 7 Ni 4c 3.42 .
1 Mn 4c 8 Ni 4c 4.68 .
1 Mn 4c 9 Ni 4c 4.64 .
1 Mn 4c 10 Ni 4c 6.14 .
1 Mn 4c 11 Ni 4c 2.95 .
1 Mn 4c 12 Ni 4c 3.46 .
1 Mn 4c 13 N 4c 1.69 .
1 Mn 4c 14 N 4c 1.00 .
1 Mn 4c 15 N 4c 7.26 .
1 Mn 4c 16 N 4c 6.02 .
1 Mn 4c 17 N 4c 1.58 .
1 Mn 4c 18 N 4c 3.10 .
1 Mn 4c 19 N 4c 4.74 .
1 Mn 4c 20 N 4c 6.15 .
2 Mn 4c 3 Mn 4c 7.45 .
2 Mn 4c 4 Mn 4c 6.10 .
2 Mn 4c 5 Ni 4c 4.70 .
2 Mn 4c 6 Ni 4c 3.34 .
2 Mn 4c 7 Ni 4c 4.68 .
2 Mn 4c 8 Ni 4c 3.42 .
2 Mn 4c 9 Ni 4c 6.14 .
2 Mn 4c 10 Ni 4c 4.64 .
2 Mn 4c 11 Ni 4c 3.46 .
2 Mn 4c 12 Ni 4c 2.95 .
2 Mn 4c 13 N 4c 1.00 .
2 Mn 4c 14 N 4c 1.69 .
2 Mn 4c 15 N 4c 6.02 .
2 Mn 4c 16 N 4c 7.26 .
2 Mn 4c 17 N 4c 3.10 .
2 Mn 4c 18 N 4c 1.58 .
2 Mn 4c 19 N 4c 6.15 .
2 Mn 4c 20 N 4c 4.74 .
3 Mn 4c 4 Mn 4c 2.03 .
3 Mn 4c 5 Ni 4c 3.42 .
3 Mn 4c 6 Ni 4c 4.68 .
3 Mn 4c 7 Ni 4c 3.34 .
3 Mn 4c 8 Ni 4c 4.70 .
3 Mn 4c 9 Ni 4c 2.95 .
3 Mn 4c 10 Ni 4c 3.46 .
3 Mn 4c 11 Ni 4c 4.64 .
3 Mn 4c 12 Ni 4c 6.14 .
3 Mn 4c 13 N 4c 7.26 .
3 Mn 4c 14 N 4c 6.02 .
3 Mn 4c 15 N 4c 1.69 .
3 Mn 4c 16 N 4c 1.00 .
3 Mn 4c 17 N 4c 4.74 .
3 Mn 4c 18 N 4c 6.15 .
3 Mn 4c 19 N 4c 1.58 .
3 Mn 4c 20 N 4c 3.10 .
4 Mn 4c 5 Ni 4c 4.68 .
4 Mn 4c 6 Ni 4c 3.42 .
4 Mn 4c 7 Ni 4c 4.70 .
4 Mn 4c 8 Ni 4c 3.34 .
4 Mn 4c 9 Ni 4c 3.46 .
4 Mn 4c 10 Ni 4c 2.95 .
4 Mn 4c 11 Ni 4c 6.14 .
4 Mn 4c 12 Ni 4c 4.64 .
4 Mn 4c 13 N 4c 6.02 .
4 Mn 4c 14 N 4c 7.26 .
4 Mn 4c 15 N 4c 1.00 .
4 Mn 4c 16 N 4c 1.69 .
4 Mn 4c 17 N 4c 6.15 .
4 Mn 4c 18 N 4c 4.74 .
4 Mn 4c 19 N 4c 3.10 .
4 Mn 4c 20 N 4c 1.58 .
5 Ni 4c 6 Ni 4c 6.22 .
5 Ni 4c 7 Ni 4c 2.92 .
5 Ni 4c 8 Ni 4c 7.42 .
5 Ni 4c 9 Ni 4c 1.95 .
5 Ni 4c 10 Ni 4c 4.66 .
5 Ni 4c 11 Ni 4c 3.44 .
5 Ni 4c 12 Ni 4c 6.22 .
5 Ni 4c 13 N 4c 4.87 .
5 Ni 4c 14 N 4c 3.18 .
5 Ni 4c 15 N 4c 4.72 .
5 Ni 4c 16 N 4c 3.39 .
5 Ni 4c 17 N 4c 1.76 .
5 Ni 4c 18 N 4c 6.26 .
5 Ni 4c 19 N 4c 2.74 .
5 Ni 4c 20 N 4c 5.88 .
6 Ni 4c 7 Ni 4c 7.42 .
6 Ni 4c 8 Ni 4c 2.92 .
6 Ni 4c 9 Ni 4c 4.66 .
6 Ni 4c 10 Ni 4c 1.95 .
6 Ni 4c 11 Ni 4c 6.22 .
6 Ni 4c 12 Ni 4c 3.44 .
6 Ni 4c 13 N 4c 3.18 .
6 Ni 4c 14 N 4c 4.87 .
6 Ni 4c 15 N 4c 3.39 .
6 Ni 4c 16 N 4c 4.72 .
6 Ni 4c 17 N 4c 6.26 .
6 Ni 4c 18 N 4c 1.76 .
6 Ni 4c 19 N 4c 5.88 .
6 Ni 4c 20 N 4c 2.74 .
7 Ni 4c 8 Ni 4c 6.22 .
7 Ni 4c 9 Ni 4c 3.44 .
7 Ni 4c 10 Ni 4c 6.22 .
7 Ni 4c 11 Ni 4c 1.95 .
7 Ni 4c 12 Ni 4c 4.66 .
7 Ni 4c 13 N 4c 4.72 .
7 Ni 4c 14 N 4c 3.39 .
7 Ni 4c 15 N 4c 4.87 .
7 Ni 4c 16 N 4c 3.18 .
7 Ni 4c 17 N 4c 2.74 .
7 Ni 4c 18 N 4c 5.88 .
7 Ni 4c 19 N 4c 1.76 .
7 Ni 4c 20 N 4c 6.26 .
8 Ni 4c 9 Ni 4c 6.22 .
8 Ni 4c 10 Ni 4c 3.44 .
8 Ni 4c 11 Ni 4c 4.66 .
8 Ni 4c 12 Ni 4c 1.95 .
8 Ni 4c 13 N 4c 3.39 .
8 Ni 4c 14 N 4c 4.72 .
8 Ni 4c 15 N 4c 3.18 .
8 Ni 4c 16 N 4c 4.87 .
8 Ni 4c 17 N 4c 5.88 .
8 Ni 4c 18 N 4c 2.74 .
8 Ni 4c 19 N 4c 6.26 .
8 Ni 4c 20 N 4c 1.76 .
9 Ni 4c 10 Ni 4c 3.56 .
9 Ni 4c 11 Ni 4c 4.61 .
9 Ni 4c 12 Ni 4c 7.43 .
9 Ni 4c 13 N 4c 6.32 .
9 Ni 4c 14 N 4c 4.46 .
9 Ni 4c 15 N 4c 3.67 .
9 Ni 4c 16 N 4c 2.70 .
9 Ni 4c 17 N 4c 3.28 .
9 Ni 4c 18 N 4c 6.39 .
9 Ni 4c 19 N 4c 2.70 .
9 Ni 4c 20 N 4c 4.67 .
10 Ni 4c 11 Ni 4c 7.43 .
10 Ni 4c 12 Ni 4c 4.61 .
10 Ni 4c 13 N 4c 4.46 .
10 Ni 4c 14 N 4c 6.32 .
10 Ni 4c 15 N 4c 2.70 .
10 Ni 4c 16 N 4c 3.67 .
10 Ni 4c 17 N 4c 6.39 .
10 Ni 4c 18 N 4c 3.28 .
10 Ni 4c 19 N 4c 4.67 .
10 Ni 4c 20 N 4c 2.70 .
11 Ni 4c 12 Ni 4c 3.56 .
11 Ni 4c 13 N 4c 3.67 .
11 Ni 4c 14 N 4c 2.70 .
11 Ni 4c 15 N 4c 6.32 .
11 Ni 4c 16 N 4c 4.46 .
11 Ni 4c 17 N 4c 2.70 .
11 Ni 4c 18 N 4c 4.67 .
11 Ni 4c 19 N 4c 3.28 .
11 Ni 4c 20 N 4c 6.39 .
12 Ni 4c 13 N 4c 2.70 .
12 Ni 4c 14 N 4c 3.67 .
12 Ni 4c 15 N 4c 4.46 .
12 Ni 4c 16 N 4c 6.32 .
12 Ni 4c 17 N 4c 4.67 .
12 Ni 4c 18 N 4c 2.70 .
12 Ni 4c 19 N 4c 6.39 .
12 Ni 4c 20 N 4c 3.28 .
13 N 4c 14 N 4c 2.29 .
13 N 4c 15 N 4c 5.76 .
13 N 4c 16 N 4c 7.52 .
13 N 4c 17 N 4c 3.14 .
13 N 4c 18 N 4c 1.88 .
13 N 4c 19 N 4c 6.19 .
13 N 4c 20 N 4c 4.74 .
14 N 4c 15 N 4c 7.52 .
14 N 4c 16 N 4c 5.76 .
14 N 4c 17 N 4c 1.88 .
14 N 4c 18 N 4c 3.14 .
14 N 4c 19 N 4c 4.74 .
14 N 4c 20 N 4c 6.19 .
15 N 4c 16 N 4c 2.29 .
15 N 4c 17 N 4c 6.19 .
15 N 4c 18 N 4c 4.74 .
15 N 4c 19 N 4c 3.14 .
15 N 4c 20 N 4c 1.88 .
16 N 4c 17 N 4c 4.74 .
16 N 4c 18 N 4c 6.19 .
16 N 4c 19 N 4c 1.88 .
16 N 4c 20 N 4c 3.14 .
17 N 4c 18 N 4c 4.68 .
17 N 4c 19 N 4c 3.57 .
17 N 4c 20 N 4c 7.50 .
18 N 4c 19 N 4c 7.50 .
18 N 4c 20 N 4c 3.57 .
19 N 4c 20 N 4c 4.68 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1245849
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: