Material:

V(NiN)4

ID:

MMD-3353

Explore database:

Compounds with the same formula: V(NiN)4 (1 entry found)
Compounds with the same elements: V-Ni-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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

V(NiN)4

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

4.8550

b (Å)

5.1477

c (Å)

7.7390

α (deg.)

82.897

β (deg.)

82.833

γ (deg.)

80.378

Volume (Å3)

188.155

Density (g/cm3)

6.032

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

49.4 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: V(NiN)4

1 entry found

Compounds with the same elements: V-Ni-N

5 entries found

Binary compounds in V-Ni system

7 entries found

Binary compounds in V-N system

No 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 V 2i 0.724042 0.859477 0.749083 0.00 . .
2 V 2i 0.275958 0.140523 0.250917 0.00 . .
3 Ni 2i 0.630606 0.686229 0.156401 -0.00 . .
4 Ni 2i 0.369394 0.313771 0.843599 -0.00 . .
5 Ni 2i 0.780519 0.173770 0.064720 0.00 . .
6 Ni 2i 0.219481 0.826230 0.935280 0.00 . .
7 Ni 2i 0.756478 0.441569 0.605134 0.00 . .
8 Ni 2i 0.243522 0.558431 0.394866 0.00 . .
9 Ni 2i 0.254067 0.950655 0.597601 0.00 . .
10 Ni 2i 0.745933 0.049345 0.402399 0.00 . .
11 N 2i 0.960576 0.748128 0.546137 -0.00 . .
12 N 2i 0.039424 0.251872 0.453863 -0.00 . .
13 N 2i 0.829317 0.845617 0.971182 -0.00 . .
14 N 2i 0.170683 0.154383 0.028818 -0.00 . .
15 N 2i 0.448446 0.652168 0.755589 -0.00 . .
16 N 2i 0.551554 0.347832 0.244411 -0.00 . .
17 N 2i 0.458282 0.837268 0.360581 -0.00 . .
18 N 2i 0.541718 0.162732 0.639419 -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 V 2i 2 V 2i 4.49 .
1 V 2i 3 Ni 2i 3.17 .
1 V 2i 4 Ni 2i 2.78 .
1 V 2i 5 Ni 2i 3.15 .
1 V 2i 6 Ni 2i 2.70 .
1 V 2i 7 Ni 2i 2.52 .
1 V 2i 8 Ni 2i 3.78 .
1 V 2i 9 Ni 2i 2.64 .
1 V 2i 10 Ni 2i 2.73 .
1 V 2i 11 N 2i 1.91 .
1 V 2i 12 N 2i 3.27 .
1 V 2i 13 N 2i 1.84 .
1 V 2i 14 N 2i 3.49 .
1 V 2i 15 N 2i 1.84 .
1 V 2i 16 N 2i 4.45 .
1 V 2i 17 N 2i 3.44 .
1 V 2i 18 N 2i 1.83 .
2 V 2i 3 Ni 2i 2.78 .
2 V 2i 4 Ni 2i 3.17 .
2 V 2i 5 Ni 2i 2.70 .
2 V 2i 6 Ni 2i 3.15 .
2 V 2i 7 Ni 2i 3.78 .
2 V 2i 8 Ni 2i 2.52 .
2 V 2i 9 Ni 2i 2.73 .
2 V 2i 10 Ni 2i 2.64 .
2 V 2i 11 N 2i 3.27 .
2 V 2i 12 N 2i 1.91 .
2 V 2i 13 N 2i 3.49 .
2 V 2i 14 N 2i 1.84 .
2 V 2i 15 N 2i 4.45 .
2 V 2i 16 N 2i 1.84 .
2 V 2i 17 N 2i 1.83 .
2 V 2i 18 N 2i 3.44 .
3 Ni 2i 4 Ni 2i 3.72 .
3 Ni 2i 5 Ni 2i 2.72 .
3 Ni 2i 6 Ni 2i 2.74 .
3 Ni 2i 7 Ni 2i 3.63 .
3 Ni 2i 8 Ni 2i 2.57 .
3 Ni 2i 9 Ni 2i 3.95 .
3 Ni 2i 10 Ni 2i 2.99 .
3 Ni 2i 11 N 2i 3.66 .
3 Ni 2i 12 N 2i 3.55 .
3 Ni 2i 13 N 2i 1.81 .
3 Ni 2i 14 N 2i 3.15 .
3 Ni 2i 15 N 2i 3.36 .
3 Ni 2i 16 N 2i 1.87 .
3 Ni 2i 17 N 2i 1.89 .
3 Ni 2i 18 N 2i 4.35 .
4 Ni 2i 5 Ni 2i 2.74 .
4 Ni 2i 6 Ni 2i 2.72 .
4 Ni 2i 7 Ni 2i 2.57 .
4 Ni 2i 8 Ni 2i 3.63 .
4 Ni 2i 9 Ni 2i 2.99 .
4 Ni 2i 10 Ni 2i 3.95 .
4 Ni 2i 11 N 2i 3.55 .
4 Ni 2i 12 N 2i 3.66 .
4 Ni 2i 13 N 2i 3.15 .
4 Ni 2i 14 N 2i 1.81 .
4 Ni 2i 15 N 2i 1.87 .
4 Ni 2i 16 N 2i 3.36 .
4 Ni 2i 17 N 2i 4.35 .
4 Ni 2i 18 N 2i 1.89 .
5 Ni 2i 6 Ni 2i 2.72 .
5 Ni 2i 7 Ni 2i 3.66 .
5 Ni 2i 8 Ni 2i 3.89 .
5 Ni 2i 9 Ni 2i 4.21 .
5 Ni 2i 10 Ni 2i 2.60 .
5 Ni 2i 11 N 2i 4.20 .
5 Ni 2i 12 N 2i 3.50 .
5 Ni 2i 13 N 2i 1.89 .
5 Ni 2i 14 N 2i 1.87 .
5 Ni 2i 15 N 2i 3.54 .
5 Ni 2i 16 N 2i 1.89 .
5 Ni 2i 17 N 2i 3.12 .
5 Ni 2i 18 N 2i 3.63 .
6 Ni 2i 7 Ni 2i 3.89 .
6 Ni 2i 8 Ni 2i 3.66 .
6 Ni 2i 9 Ni 2i 2.60 .
6 Ni 2i 10 Ni 2i 4.21 .
6 Ni 2i 11 N 2i 3.50 .
6 Ni 2i 12 N 2i 4.20 .
6 Ni 2i 13 N 2i 1.87 .
6 Ni 2i 14 N 2i 1.89 .
6 Ni 2i 15 N 2i 1.89 .
6 Ni 2i 16 N 2i 3.54 .
6 Ni 2i 17 N 2i 3.63 .
6 Ni 2i 18 N 2i 3.12 .
7 Ni 2i 8 Ni 2i 2.81 .
7 Ni 2i 9 Ni 2i 3.19 .
7 Ni 2i 10 Ni 2i 2.72 .
7 Ni 2i 11 N 2i 1.98 .
7 Ni 2i 12 N 2i 1.91 .
7 Ni 2i 13 N 2i 3.80 .
7 Ni 2i 14 N 2i 4.05 .
7 Ni 2i 15 N 2i 2.03 .
7 Ni 2i 16 N 2i 3.19 .
7 Ni 2i 17 N 2i 2.93 .
7 Ni 2i 18 N 2i 1.89 .
8 Ni 2i 9 Ni 2i 2.72 .
8 Ni 2i 10 Ni 2i 3.19 .
8 Ni 2i 11 N 2i 1.91 .
8 Ni 2i 12 N 2i 1.98 .
8 Ni 2i 13 N 2i 4.05 .
8 Ni 2i 14 N 2i 3.80 .
8 Ni 2i 15 N 2i 3.19 .
8 Ni 2i 16 N 2i 2.03 .
8 Ni 2i 17 N 2i 1.89 .
8 Ni 2i 18 N 2i 2.93 .
9 Ni 2i 10 Ni 2i 2.75 .
9 Ni 2i 11 N 2i 2.00 .
9 Ni 2i 12 N 2i 2.01 .
9 Ni 2i 13 N 2i 3.38 .
9 Ni 2i 14 N 2i 3.58 .
9 Ni 2i 15 N 2i 2.02 .
9 Ni 2i 16 N 2i 3.52 .
9 Ni 2i 17 N 2i 2.08 .
9 Ni 2i 18 N 2i 1.99 .
10 Ni 2i 11 N 2i 2.01 .
10 Ni 2i 12 N 2i 2.00 .
10 Ni 2i 13 N 2i 3.58 .
10 Ni 2i 14 N 2i 3.38 .
10 Ni 2i 15 N 2i 3.52 .
10 Ni 2i 16 N 2i 2.02 .
10 Ni 2i 17 N 2i 1.99 .
10 Ni 2i 18 N 2i 2.08 .
11 N 2i 12 N 2i 2.68 .
11 N 2i 13 N 2i 3.36 .
11 N 2i 14 N 2i 4.37 .
11 N 2i 15 N 2i 2.87 .
11 N 2i 16 N 2i 3.93 .
11 N 2i 17 N 2i 2.73 .
11 N 2i 18 N 2i 2.79 .
12 N 2i 13 N 2i 4.37 .
12 N 2i 14 N 2i 3.36 .
12 N 2i 15 N 2i 3.93 .
12 N 2i 16 N 2i 2.87 .
12 N 2i 17 N 2i 2.79 .
12 N 2i 18 N 2i 2.73 .
13 N 2i 14 N 2i 2.59 .
13 N 2i 15 N 2i 3.00 .
13 N 2i 16 N 2i 3.46 .
13 N 2i 17 N 2i 3.31 .
13 N 2i 18 N 2i 3.21 .
14 N 2i 15 N 2i 3.46 .
14 N 2i 16 N 2i 3.00 .
14 N 2i 17 N 2i 3.21 .
14 N 2i 18 N 2i 3.31 .
15 N 2i 16 N 2i 3.97 .
15 N 2i 17 N 2i 3.08 .
15 N 2i 18 N 2i 2.73 .
16 N 2i 17 N 2i 2.73 .
16 N 2i 18 N 2i 3.08 .
17 N 2i 18 N 2i 2.99 .
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-1247423
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