Material:

Co2NiN2

ID:

MMD-2677

Explore database:

Compounds with the same formula: Co2NiN2 (2 entries found)
Compounds with the same elements: Co-Ni-N (6 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Co2NiN2

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.7440

b (Å)

2.7440

c (Å)

22.8059

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

148.713

Density (g/cm3)

6.853

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

152.6 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: Co2NiN2

2 entries found

Compounds with the same elements: Co-Ni-N

6 entries found

Binary compounds in Co-Ni system

8 entries found

Binary compounds in Co-N system

183 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 Co 6c 0.000000 0.000000 0.714725 -0.00 . .
2 Co 6c 0.333333 0.666667 0.951942 -0.00 . .
3 Co 6c 0.666667 0.333333 0.048058 -0.00 . .
4 Co 6c 0.000000 0.000000 0.285275 -0.00 . .
5 Co 6c 0.333333 0.666667 0.381391 -0.00 . .
6 Co 6c 0.666667 0.333333 0.618609 -0.00 . .
7 Ni 3b 0.666667 0.333333 0.833333 -0.00 . .
8 Ni 3b 0.333333 0.666667 0.166667 -0.00 . .
9 Ni 3b 0.000000 0.000000 0.500000 -0.00 . .
10 N 6c 0.666667 0.333333 0.913359 0.00 . .
11 N 6c 0.666667 0.333333 0.753308 0.00 . .
12 N 6c 0.333333 0.666667 0.246692 0.00 . .
13 N 6c 0.333333 0.666667 0.086641 0.00 . .
14 N 6c 0.000000 0.000000 0.580025 0.00 . .
15 N 6c 0.000000 0.000000 0.419975 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 Co 6c 2 Co 6c 5.64 .
1 Co 6c 3 Co 6c 7.77 .
1 Co 6c 4 Co 6c 9.79 .
1 Co 6c 5 Co 6c 7.77 .
1 Co 6c 6 Co 6c 2.70 .
1 Co 6c 7 Ni 3b 3.13 .
1 Co 6c 8 Ni 3b 10.43 .
1 Co 6c 9 Ni 3b 4.90 .
1 Co 6c 10 N 6c 4.80 .
1 Co 6c 11 N 6c 1.81 .
1 Co 6c 12 N 6c 10.79 .
1 Co 6c 13 N 6c 8.63 .
1 Co 6c 14 N 6c 3.07 .
1 Co 6c 15 N 6c 6.72 .
2 Co 6c 3 Co 6c 2.70 .
2 Co 6c 4 Co 6c 7.77 .
2 Co 6c 5 Co 6c 9.79 .
2 Co 6c 6 Co 6c 7.77 .
2 Co 6c 7 Ni 3b 3.13 .
2 Co 6c 8 Ni 3b 4.90 .
2 Co 6c 9 Ni 3b 10.43 .
2 Co 6c 10 N 6c 1.81 .
2 Co 6c 11 N 6c 4.80 .
2 Co 6c 12 N 6c 6.72 .
2 Co 6c 13 N 6c 3.07 .
2 Co 6c 14 N 6c 8.63 .
2 Co 6c 15 N 6c 10.79 .
3 Co 6c 4 Co 6c 5.64 .
3 Co 6c 5 Co 6c 7.77 .
3 Co 6c 6 Co 6c 9.79 .
3 Co 6c 7 Ni 3b 4.90 .
3 Co 6c 8 Ni 3b 3.13 .
3 Co 6c 9 Ni 3b 10.43 .
3 Co 6c 10 N 6c 3.07 .
3 Co 6c 11 N 6c 6.72 .
3 Co 6c 12 N 6c 4.80 .
3 Co 6c 13 N 6c 1.81 .
3 Co 6c 14 N 6c 10.79 .
3 Co 6c 15 N 6c 8.63 .
4 Co 6c 5 Co 6c 2.70 .
4 Co 6c 6 Co 6c 7.77 .
4 Co 6c 7 Ni 3b 10.43 .
4 Co 6c 8 Ni 3b 3.13 .
4 Co 6c 9 Ni 3b 4.90 .
4 Co 6c 10 N 6c 8.63 .
4 Co 6c 11 N 6c 10.79 .
4 Co 6c 12 N 6c 1.81 .
4 Co 6c 13 N 6c 4.80 .
4 Co 6c 14 N 6c 6.72 .
4 Co 6c 15 N 6c 3.07 .
5 Co 6c 6 Co 6c 5.64 .
5 Co 6c 7 Ni 3b 10.43 .
5 Co 6c 8 Ni 3b 4.90 .
5 Co 6c 9 Ni 3b 3.13 .
5 Co 6c 10 N 6c 10.79 .
5 Co 6c 11 N 6c 8.63 .
5 Co 6c 12 N 6c 3.07 .
5 Co 6c 13 N 6c 6.72 .
5 Co 6c 14 N 6c 4.80 .
5 Co 6c 15 N 6c 1.81 .
6 Co 6c 7 Ni 3b 4.90 .
6 Co 6c 8 Ni 3b 10.43 .
6 Co 6c 9 Ni 3b 3.13 .
6 Co 6c 10 N 6c 6.72 .
6 Co 6c 11 N 6c 3.07 .
6 Co 6c 12 N 6c 8.63 .
6 Co 6c 13 N 6c 10.79 .
6 Co 6c 14 N 6c 1.81 .
6 Co 6c 15 N 6c 4.80 .
7 Ni 3b 8 Ni 3b 7.77 .
7 Ni 3b 9 Ni 3b 7.77 .
7 Ni 3b 10 N 6c 1.83 .
7 Ni 3b 11 N 6c 1.83 .
7 Ni 3b 12 N 6c 9.56 .
7 Ni 3b 13 N 6c 5.99 .
7 Ni 3b 14 N 6c 5.99 .
7 Ni 3b 15 N 6c 9.56 .
8 Ni 3b 9 Ni 3b 7.77 .
8 Ni 3b 10 N 6c 5.99 .
8 Ni 3b 11 N 6c 9.56 .
8 Ni 3b 12 N 6c 1.83 .
8 Ni 3b 13 N 6c 1.83 .
8 Ni 3b 14 N 6c 9.56 .
8 Ni 3b 15 N 6c 5.99 .
9 Ni 3b 10 N 6c 9.56 .
9 Ni 3b 11 N 6c 5.99 .
9 Ni 3b 12 N 6c 5.99 .
9 Ni 3b 13 N 6c 9.56 .
9 Ni 3b 14 N 6c 1.83 .
9 Ni 3b 15 N 6c 1.83 .
10 N 6c 11 N 6c 3.65 .
10 N 6c 12 N 6c 7.77 .
10 N 6c 13 N 6c 4.26 .
10 N 6c 14 N 6c 7.77 .
10 N 6c 15 N 6c 11.36 .
11 N 6c 12 N 6c 11.36 .
11 N 6c 13 N 6c 7.77 .
11 N 6c 14 N 6c 4.26 .
11 N 6c 15 N 6c 7.77 .
12 N 6c 13 N 6c 3.65 .
12 N 6c 14 N 6c 7.77 .
12 N 6c 15 N 6c 4.26 .
13 N 6c 14 N 6c 11.36 .
13 N 6c 15 N 6c 7.77 .
14 N 6c 15 N 6c 3.65 .
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-1245646
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