Material:

CrCoN2

ID:

MMD-1945

Explore database:

Compounds with the same formula: CrCoN2 (1 entry found)
Compounds with the same elements: Cr-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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

CrCoN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.7551

b (Å)

2.7551

c (Å)

9.8795

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

64.944

Density (g/cm3)

7.105

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

6.1 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: CrCoN2

1 entry found

Compounds with the same elements: Cr-Co-N

5 entries found

Binary compounds in Cr-Co system

7 entries found

Binary compounds in Cr-N system

85 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 Cr 2c 0.333333 0.666667 0.250000 0.00 . .
2 Cr 2c 0.666667 0.333333 0.750000 0.00 . .
3 Co 2a 0.000000 0.000000 0.000000 0.00 . .
4 Co 2a 0.000000 0.000000 0.500000 0.00 . .
5 N 4f 0.666667 0.333333 0.126143 -0.00 . .
6 N 4f 0.333333 0.666667 0.873857 -0.00 . .
7 N 4f 0.333333 0.666667 0.626143 -0.00 . .
8 N 4f 0.666667 0.333333 0.373857 -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 Cr 2c 2 Cr 2c 5.19 .
1 Cr 2c 3 Co 2a 2.94 .
1 Cr 2c 4 Co 2a 2.94 .
1 Cr 2c 5 N 4f 2.01 .
1 Cr 2c 6 N 4f 3.72 .
1 Cr 2c 7 N 4f 3.72 .
1 Cr 2c 8 N 4f 2.01 .
2 Cr 2c 3 Co 2a 2.94 .
2 Cr 2c 4 Co 2a 2.94 .
2 Cr 2c 5 N 4f 3.72 .
2 Cr 2c 6 N 4f 2.01 .
2 Cr 2c 7 N 4f 2.01 .
2 Cr 2c 8 N 4f 3.72 .
3 Co 2a 4 Co 2a 4.94 .
3 Co 2a 5 N 4f 2.02 .
3 Co 2a 6 N 4f 2.02 .
3 Co 2a 7 N 4f 4.02 .
3 Co 2a 8 N 4f 4.02 .
4 Co 2a 5 N 4f 4.02 .
4 Co 2a 6 N 4f 4.02 .
4 Co 2a 7 N 4f 2.02 .
4 Co 2a 8 N 4f 2.02 .
5 N 4f 6 N 4f 2.96 .
5 N 4f 7 N 4f 5.19 .
5 N 4f 8 N 4f 2.45 .
6 N 4f 7 N 4f 2.45 .
6 N 4f 8 N 4f 5.19 .
7 N 4f 8 N 4f 2.96 .
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-1247540
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