Material:

Mn(NiN)3

ID:

MMD-2670

Explore database:

Compounds with the same formula: Mn(NiN)3 (1 entry 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

hexagonal

Space group number

176

Hermann-Mauguin

P6_3/m

Hall

-P 6c

Point group

6/m

Structure data:

Normalized formula

Mn(NiN)3

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

7.5616

b (Å)

7.5616

c (Å)

3.3290

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

164.843

Density (g/cm3)

5.501

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

147.5 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)3

1 entry 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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2c 0.666667 0.333333 0.750000 0.00 . .
2 Mn 2c 0.333333 0.666667 0.250000 0.00 . .
3 Ni 6h 0.760632 0.638219 0.250000 -0.00 . .
4 Ni 6h 0.877587 0.239368 0.250000 -0.00 . .
5 Ni 6h 0.361781 0.122413 0.250000 -0.00 . .
6 Ni 6h 0.239368 0.361781 0.750000 -0.00 . .
7 Ni 6h 0.122413 0.760632 0.750000 -0.00 . .
8 Ni 6h 0.638219 0.877587 0.750000 -0.00 . .
9 N 6h 0.841098 0.596554 0.750000 -0.00 . .
10 N 6h 0.755455 0.158902 0.750000 -0.00 . .
11 N 6h 0.403446 0.244545 0.750000 -0.00 . .
12 N 6h 0.158902 0.403446 0.250000 -0.00 . .
13 N 6h 0.244545 0.841098 0.250000 -0.00 . .
14 N 6h 0.596554 0.755455 0.250000 -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 2c 2 Mn 2c 4.67 .
1 Mn 2c 3 Ni 6h 2.64 .
1 Mn 2c 4 Ni 6h 2.64 .
1 Mn 2c 5 Ni 6h 2.64 .
1 Mn 2c 6 Ni 6h 3.34 .
1 Mn 2c 7 Ni 6h 3.34 .
1 Mn 2c 8 Ni 6h 3.34 .
1 Mn 2c 9 N 6h 1.75 .
1 Mn 2c 10 N 6h 1.75 .
1 Mn 2c 11 N 6h 1.75 .
1 Mn 2c 12 N 6h 3.86 .
1 Mn 2c 13 N 6h 3.86 .
1 Mn 2c 14 N 6h 3.86 .
2 Mn 2c 3 Ni 6h 3.34 .
2 Mn 2c 4 Ni 6h 3.34 .
2 Mn 2c 5 Ni 6h 3.34 .
2 Mn 2c 6 Ni 6h 2.64 .
2 Mn 2c 7 Ni 6h 2.64 .
2 Mn 2c 8 Ni 6h 2.64 .
2 Mn 2c 9 N 6h 3.86 .
2 Mn 2c 10 N 6h 3.86 .
2 Mn 2c 11 N 6h 3.86 .
2 Mn 2c 12 N 6h 1.75 .
2 Mn 2c 13 N 6h 1.75 .
2 Mn 2c 14 N 6h 1.75 .
3 Ni 6h 4 Ni 6h 3.54 .
3 Ni 6h 5 Ni 6h 3.54 .
3 Ni 6h 6 Ni 6h 3.80 .
3 Ni 6h 7 Ni 6h 2.93 .
3 Ni 6h 8 Ni 6h 2.93 .
3 Ni 6h 9 N 6h 1.85 .
3 Ni 6h 10 N 6h 3.97 .
3 Ni 6h 11 N 6h 3.30 .
3 Ni 6h 12 N 6h 3.97 .
3 Ni 6h 13 N 6h 3.18 .
3 Ni 6h 14 N 6h 1.85 .
4 Ni 6h 5 Ni 6h 3.54 .
4 Ni 6h 6 Ni 6h 2.93 .
4 Ni 6h 7 Ni 6h 3.80 .
4 Ni 6h 8 Ni 6h 2.93 .
4 Ni 6h 9 N 6h 3.30 .
4 Ni 6h 10 N 6h 1.85 .
4 Ni 6h 11 N 6h 3.97 .
4 Ni 6h 12 N 6h 1.85 .
4 Ni 6h 13 N 6h 3.97 .
4 Ni 6h 14 N 6h 3.18 .
5 Ni 6h 6 Ni 6h 2.93 .
5 Ni 6h 7 Ni 6h 2.93 .
5 Ni 6h 8 Ni 6h 3.80 .
5 Ni 6h 9 N 6h 3.97 .
5 Ni 6h 10 N 6h 3.30 .
5 Ni 6h 11 N 6h 1.85 .
5 Ni 6h 12 N 6h 3.18 .
5 Ni 6h 13 N 6h 1.85 .
5 Ni 6h 14 N 6h 3.97 .
6 Ni 6h 7 Ni 6h 3.54 .
6 Ni 6h 8 Ni 6h 3.54 .
6 Ni 6h 9 N 6h 3.97 .
6 Ni 6h 10 N 6h 3.18 .
6 Ni 6h 11 N 6h 1.85 .
6 Ni 6h 12 N 6h 1.85 .
6 Ni 6h 13 N 6h 3.97 .
6 Ni 6h 14 N 6h 3.30 .
7 Ni 6h 8 Ni 6h 3.54 .
7 Ni 6h 9 N 6h 1.85 .
7 Ni 6h 10 N 6h 3.97 .
7 Ni 6h 11 N 6h 3.18 .
7 Ni 6h 12 N 6h 3.30 .
7 Ni 6h 13 N 6h 1.85 .
7 Ni 6h 14 N 6h 3.97 .
8 Ni 6h 9 N 6h 3.18 .
8 Ni 6h 10 N 6h 1.85 .
8 Ni 6h 11 N 6h 3.97 .
8 Ni 6h 12 N 6h 3.97 .
8 Ni 6h 13 N 6h 3.30 .
8 Ni 6h 14 N 6h 1.85 .
9 N 6h 10 N 6h 3.04 .
9 N 6h 11 N 6h 3.04 .
9 N 6h 12 N 6h 3.77 .
9 N 6h 13 N 6h 3.14 .
9 N 6h 14 N 6h 3.14 .
10 N 6h 11 N 6h 3.04 .
10 N 6h 12 N 6h 3.14 .
10 N 6h 13 N 6h 3.77 .
10 N 6h 14 N 6h 3.14 .
11 N 6h 12 N 6h 3.14 .
11 N 6h 13 N 6h 3.14 .
11 N 6h 14 N 6h 3.77 .
12 N 6h 13 N 6h 3.04 .
12 N 6h 14 N 6h 3.04 .
13 N 6h 14 N 6h 3.04 .
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-1245483
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