Material:

Co(NiN)2

ID:

MMD-2719

Explore database:

Compounds with the same formula: Co(NiN)2 (1 entry 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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Co(NiN)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.8567

b (Å)

2.8567

c (Å)

11.0897

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

90.498

Density (g/cm3)

7.499

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

383.2 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: Co(NiN)2

1 entry 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

Ferromagnetic

Total magnetic moment

1.45 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.19 T (= 151.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

3.29 MJ/m3 (= 1.86 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

11.05

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 2b 0.500000 0.500000 0.000000 0.80 . .
2 Co 2b 0.000000 0.000000 0.500000 0.80 . .
3 Ni 4e 0.000000 0.000000 0.153857 -0.07 . .
4 Ni 4e 0.000000 0.000000 0.846143 -0.07 . .
5 Ni 4e 0.500000 0.500000 0.653857 -0.07 . .
6 Ni 4e 0.500000 0.500000 0.346143 -0.07 . .
7 N 4e 0.500000 0.500000 0.161143 0.01 . .
8 N 4e 0.500000 0.500000 0.838857 0.01 . .
9 N 4e 0.000000 0.000000 0.661143 0.01 . .
10 N 4e 0.000000 0.000000 0.338857 0.01 . .
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 2b 2 Co 2b 5.90 .
1 Co 2b 3 Ni 4e 2.64 .
1 Co 2b 4 Ni 4e 2.64 .
1 Co 2b 5 Ni 4e 3.84 .
1 Co 2b 6 Ni 4e 3.84 .
1 Co 2b 7 N 4e 1.79 .
1 Co 2b 8 N 4e 1.79 .
1 Co 2b 9 N 4e 4.27 .
1 Co 2b 10 N 4e 4.27 .
2 Co 2b 3 Ni 4e 3.84 .
2 Co 2b 4 Ni 4e 3.84 .
2 Co 2b 5 Ni 4e 2.64 .
2 Co 2b 6 Ni 4e 2.64 .
2 Co 2b 7 N 4e 4.27 .
2 Co 2b 8 N 4e 4.27 .
2 Co 2b 9 N 4e 1.79 .
2 Co 2b 10 N 4e 1.79 .
3 Ni 4e 4 Ni 4e 3.41 .
3 Ni 4e 5 Ni 4e 5.90 .
3 Ni 4e 6 Ni 4e 2.94 .
3 Ni 4e 7 N 4e 2.02 .
3 Ni 4e 8 N 4e 4.04 .
3 Ni 4e 9 N 4e 5.46 .
3 Ni 4e 10 N 4e 2.05 .
4 Ni 4e 5 Ni 4e 2.94 .
4 Ni 4e 6 Ni 4e 5.90 .
4 Ni 4e 7 N 4e 4.04 .
4 Ni 4e 8 N 4e 2.02 .
4 Ni 4e 9 N 4e 2.05 .
4 Ni 4e 10 N 4e 5.46 .
5 Ni 4e 6 Ni 4e 3.41 .
5 Ni 4e 7 N 4e 5.46 .
5 Ni 4e 8 N 4e 2.05 .
5 Ni 4e 9 N 4e 2.02 .
5 Ni 4e 10 N 4e 4.04 .
6 Ni 4e 7 N 4e 2.05 .
6 Ni 4e 8 N 4e 5.46 .
6 Ni 4e 9 N 4e 4.04 .
6 Ni 4e 10 N 4e 2.02 .
7 N 4e 8 N 4e 3.57 .
7 N 4e 9 N 4e 5.90 .
7 N 4e 10 N 4e 2.82 .
8 N 4e 9 N 4e 2.82 .
8 N 4e 10 N 4e 5.90 .
9 N 4e 10 N 4e 3.57 .
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) = (22, 22, 6) 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-1247156
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