Material:

Co2NiN2

ID:

MMD-2684

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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Co2NiN2

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)

2.7851

b (Å)

2.7851

c (Å)

11.7876

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

91.434

Density (g/cm3)

7.431

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

238.7 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 4e 0.000000 0.000000 0.181310 0.00 . .
2 Co 4e 0.000000 0.000000 0.818690 0.00 . .
3 Co 4e 0.500000 0.500000 0.681310 -0.00 . .
4 Co 4e 0.500000 0.500000 0.318690 -0.00 . .
5 Ni 2b 0.500000 0.500000 0.000000 -0.00 . .
6 Ni 2b 0.000000 0.000000 0.500000 -0.00 . .
7 N 4e 0.500000 0.500000 0.153815 0.00 . .
8 N 4e 0.500000 0.500000 0.846185 0.00 . .
9 N 4e 0.000000 0.000000 0.653815 0.00 . .
10 N 4e 0.000000 0.000000 0.346185 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 4e 2 Co 4e 4.27 .
1 Co 4e 3 Co 4e 6.21 .
1 Co 4e 4 Co 4e 2.55 .
1 Co 4e 5 Ni 2b 2.91 .
1 Co 4e 6 Ni 2b 3.76 .
1 Co 4e 7 N 4e 2.00 .
1 Co 4e 8 N 4e 4.41 .
1 Co 4e 9 N 4e 5.57 .
1 Co 4e 10 N 4e 1.94 .
2 Co 4e 3 Co 4e 2.55 .
2 Co 4e 4 Co 4e 6.21 .
2 Co 4e 5 Ni 2b 2.91 .
2 Co 4e 6 Ni 2b 3.76 .
2 Co 4e 7 N 4e 4.41 .
2 Co 4e 8 N 4e 2.00 .
2 Co 4e 9 N 4e 1.94 .
2 Co 4e 10 N 4e 5.57 .
3 Co 4e 4 Co 4e 4.27 .
3 Co 4e 5 Ni 2b 3.76 .
3 Co 4e 6 Ni 2b 2.91 .
3 Co 4e 7 N 4e 5.57 .
3 Co 4e 8 N 4e 1.94 .
3 Co 4e 9 N 4e 2.00 .
3 Co 4e 10 N 4e 4.41 .
4 Co 4e 5 Ni 2b 3.76 .
4 Co 4e 6 Ni 2b 2.91 .
4 Co 4e 7 N 4e 1.94 .
4 Co 4e 8 N 4e 5.57 .
4 Co 4e 9 N 4e 4.41 .
4 Co 4e 10 N 4e 2.00 .
5 Ni 2b 6 Ni 2b 6.21 .
5 Ni 2b 7 N 4e 1.81 .
5 Ni 2b 8 N 4e 1.81 .
5 Ni 2b 9 N 4e 4.53 .
5 Ni 2b 10 N 4e 4.53 .
6 Ni 2b 7 N 4e 4.53 .
6 Ni 2b 8 N 4e 4.53 .
6 Ni 2b 9 N 4e 1.81 .
6 Ni 2b 10 N 4e 1.81 .
7 N 4e 8 N 4e 3.63 .
7 N 4e 9 N 4e 6.21 .
7 N 4e 10 N 4e 3.00 .
8 N 4e 9 N 4e 3.00 .
8 N 4e 10 N 4e 6.21 .
9 N 4e 10 N 4e 3.63 .
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-1245878
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