Material:

V(CoN)4

ID:

MMD-1907

Explore database:

Compounds with the same formula: V(CoN)4 (1 entry found)
Compounds with the same elements: V-Co-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(CoN)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)

4.8652

b (Å)

4.9324

c (Å)

7.5269

α (deg.)

73.391

β (deg.)

82.092

γ (deg.)

70.006

Volume (Å3)

162.495

Density (g/cm3)

7.004

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

10.8 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: V(CoN)4

1 entry found

Compounds with the same elements: V-Co-N

5 entries found

Binary compounds in V-Co system

7 entries found

Binary compounds in V-N system

No entries found

Binary compounds in Co-N system

183 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 0.718174 0.857995 0.773330 -0.00 . .
2 V 2i 0.281826 0.142005 0.226670 -0.00 . .
3 Co 2i 0.754626 0.609777 0.213413 0.00 . .
4 Co 2i 0.245374 0.390223 0.786587 0.00 . .
5 Co 2i 0.745350 0.262994 0.953367 -0.00 . .
6 Co 2i 0.254650 0.737006 0.046633 -0.00 . .
7 Co 2i 0.743127 0.456852 0.598246 -0.00 . .
8 Co 2i 0.256873 0.543148 0.401754 -0.00 . .
9 Co 2i 0.252857 0.957863 0.603385 -0.00 . .
10 Co 2i 0.747143 0.042137 0.396615 -0.00 . .
11 N 2i 0.990973 0.716376 0.589060 0.00 . .
12 N 2i 0.009027 0.283624 0.410940 0.00 . .
13 N 2i 0.856508 0.847396 0.997941 0.00 . .
14 N 2i 0.143492 0.152604 0.002059 0.00 . .
15 N 2i 0.462725 0.629590 0.812546 0.00 . .
16 N 2i 0.537275 0.370410 0.187454 0.00 . .
17 N 2i 0.507323 0.794682 0.401045 0.00 . .
18 N 2i 0.492677 0.205318 0.598955 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 4.10 .
1 V 2i 3 Co 2i 3.19 .
1 V 2i 4 Co 2i 2.79 .
1 V 2i 5 Co 2i 2.76 .
1 V 2i 6 Co 2i 2.94 .
1 V 2i 7 Co 2i 2.64 .
1 V 2i 8 Co 2i 3.85 .
1 V 2i 9 Co 2i 2.58 .
1 V 2i 10 Co 2i 2.72 .
1 V 2i 11 N 2i 1.89 .
1 V 2i 12 N 2i 3.40 .
1 V 2i 13 N 2i 1.88 .
1 V 2i 14 N 2i 3.20 .
1 V 2i 15 N 2i 1.89 .
1 V 2i 16 N 2i 3.56 .
1 V 2i 17 N 2i 3.24 .
1 V 2i 18 N 2i 1.92 .
2 V 2i 3 Co 2i 2.79 .
2 V 2i 4 Co 2i 3.19 .
2 V 2i 5 Co 2i 2.94 .
2 V 2i 6 Co 2i 2.76 .
2 V 2i 7 Co 2i 3.85 .
2 V 2i 8 Co 2i 2.64 .
2 V 2i 9 Co 2i 2.72 .
2 V 2i 10 Co 2i 2.58 .
2 V 2i 11 N 2i 3.40 .
2 V 2i 12 N 2i 1.89 .
2 V 2i 13 N 2i 3.20 .
2 V 2i 14 N 2i 1.88 .
2 V 2i 15 N 2i 3.56 .
2 V 2i 16 N 2i 1.89 .
2 V 2i 17 N 2i 1.92 .
2 V 2i 18 N 2i 3.24 .
3 Co 2i 4 Co 2i 3.91 .
3 Co 2i 5 Co 2i 2.96 .
3 Co 2i 6 Co 2i 2.69 .
3 Co 2i 7 Co 2i 2.77 .
3 Co 2i 8 Co 2i 2.70 .
3 Co 2i 9 Co 2i 3.95 .
3 Co 2i 10 Co 2i 2.76 .
3 Co 2i 11 N 2i 3.43 .
3 Co 2i 12 N 2i 2.03 .
3 Co 2i 13 N 2i 1.83 .
3 Co 2i 14 N 2i 3.08 .
3 Co 2i 15 N 2i 3.47 .
3 Co 2i 16 N 2i 1.90 .
3 Co 2i 17 N 2i 1.95 .
3 Co 2i 18 N 2i 3.38 .
4 Co 2i 5 Co 2i 2.69 .
4 Co 2i 6 Co 2i 2.96 .
4 Co 2i 7 Co 2i 2.70 .
4 Co 2i 8 Co 2i 2.77 .
4 Co 2i 9 Co 2i 2.76 .
4 Co 2i 10 Co 2i 3.95 .
4 Co 2i 11 N 2i 2.03 .
4 Co 2i 12 N 2i 3.43 .
4 Co 2i 13 N 2i 3.08 .
4 Co 2i 14 N 2i 1.83 .
4 Co 2i 15 N 2i 1.90 .
4 Co 2i 16 N 2i 3.47 .
4 Co 2i 17 N 2i 3.38 .
4 Co 2i 18 N 2i 1.95 .
5 Co 2i 6 Co 2i 2.88 .
5 Co 2i 7 Co 2i 2.57 .
5 Co 2i 8 Co 2i 4.14 .
5 Co 2i 9 Co 2i 3.64 .
5 Co 2i 10 Co 2i 3.20 .
5 Co 2i 11 N 2i 3.37 .
5 Co 2i 12 N 2i 3.88 .
5 Co 2i 13 N 2i 1.87 .
5 Co 2i 14 N 2i 1.88 .
5 Co 2i 15 N 2i 1.97 .
5 Co 2i 16 N 2i 2.02 .
5 Co 2i 17 N 2i 3.79 .
5 Co 2i 18 N 2i 3.21 .
6 Co 2i 7 Co 2i 4.14 .
6 Co 2i 8 Co 2i 2.57 .
6 Co 2i 9 Co 2i 3.20 .
6 Co 2i 10 Co 2i 3.64 .
6 Co 2i 11 N 2i 3.88 .
6 Co 2i 12 N 2i 3.37 .
6 Co 2i 13 N 2i 1.88 .
6 Co 2i 14 N 2i 1.87 .
6 Co 2i 15 N 2i 2.02 .
6 Co 2i 16 N 2i 1.97 .
6 Co 2i 17 N 2i 3.21 .
6 Co 2i 18 N 2i 3.79 .
7 Co 2i 8 Co 2i 2.81 .
7 Co 2i 9 Co 2i 2.79 .
7 Co 2i 10 Co 2i 2.86 .
7 Co 2i 11 N 2i 2.02 .
7 Co 2i 12 N 2i 1.96 .
7 Co 2i 13 N 2i 3.54 .
7 Co 2i 14 N 2i 3.51 .
7 Co 2i 15 N 2i 2.14 .
7 Co 2i 16 N 2i 3.56 .
7 Co 2i 17 N 2i 2.01 .
7 Co 2i 18 N 2i 2.01 .
8 Co 2i 9 Co 2i 2.86 .
8 Co 2i 10 Co 2i 2.79 .
8 Co 2i 11 N 2i 1.96 .
8 Co 2i 12 N 2i 2.02 .
8 Co 2i 13 N 2i 3.51 .
8 Co 2i 14 N 2i 3.54 .
8 Co 2i 15 N 2i 3.56 .
8 Co 2i 16 N 2i 2.14 .
8 Co 2i 17 N 2i 2.01 .
8 Co 2i 18 N 2i 2.01 .
9 Co 2i 10 Co 2i 2.77 .
9 Co 2i 11 N 2i 2.05 .
9 Co 2i 12 N 2i 1.98 .
9 Co 2i 13 N 2i 3.32 .
9 Co 2i 14 N 2i 3.33 .
9 Co 2i 15 N 2i 2.00 .
9 Co 2i 16 N 2i 3.60 .
9 Co 2i 17 N 2i 2.00 .
9 Co 2i 18 N 2i 1.95 .
10 Co 2i 11 N 2i 1.98 .
10 Co 2i 12 N 2i 2.05 .
10 Co 2i 13 N 2i 3.33 .
10 Co 2i 14 N 2i 3.32 .
10 Co 2i 15 N 2i 3.60 .
10 Co 2i 16 N 2i 2.00 .
10 Co 2i 17 N 2i 1.95 .
10 Co 2i 18 N 2i 2.00 .
11 N 2i 12 N 2i 2.76 .
11 N 2i 13 N 2i 3.26 .
11 N 2i 14 N 2i 3.50 .
11 N 2i 15 N 2i 2.87 .
11 N 2i 16 N 2i 3.98 .
11 N 2i 17 N 2i 2.77 .
11 N 2i 18 N 2i 2.78 .
12 N 2i 13 N 2i 3.50 .
12 N 2i 14 N 2i 3.26 .
12 N 2i 15 N 2i 3.98 .
12 N 2i 16 N 2i 2.87 .
12 N 2i 17 N 2i 2.78 .
12 N 2i 18 N 2i 2.77 .
13 N 2i 14 N 2i 2.39 .
13 N 2i 15 N 2i 3.06 .
13 N 2i 16 N 2i 3.14 .
13 N 2i 17 N 2i 3.25 .
13 N 2i 18 N 2i 3.40 .
14 N 2i 15 N 2i 3.14 .
14 N 2i 16 N 2i 3.06 .
14 N 2i 17 N 2i 3.40 .
14 N 2i 18 N 2i 3.25 .
15 N 2i 16 N 2i 2.76 .
15 N 2i 17 N 2i 2.97 .
15 N 2i 18 N 2i 2.88 .
16 N 2i 17 N 2i 2.88 .
16 N 2i 18 N 2i 2.97 .
17 N 2i 18 N 2i 2.81 .
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-1246063
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