Material:

Co3N

ID:

MMD-113

Explore database:

Compounds with the same formula: Co3N (19 entries found)
Compounds with the same elements: Co-N (183 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

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Co3N

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

11.2851

b (Å)

3.7815

c (Å)

3.6975

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

157.791

Density (g/cm3)

8.032

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

109.4 meV/atom

Formation energy above hull

109.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3N

19 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.45 μB/cell

Averaged magnetic moment

1.03 μB/atom

Magnetic polarization, Js = μ0Ms

1.21 T (= 962.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.91 MJ/m3 (= 0.90 meV/cell)

Magnetic anisotropy constant, Kb-c

0.04 MJ/m3 (= 0.04 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.87 MJ/m3 (= -0.86 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.88

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.667350 0.000000 0.000000 0.06 . .
2 N 4i 0.332650 0.000000 0.000000 0.06 . .
3 N 4i 0.167350 0.500000 0.000000 0.06 . .
4 N 4i 0.832650 0.500000 0.000000 0.06 . .
5 Co 4i 0.152820 0.000000 0.000000 1.08 . .
6 Co 4i 0.847180 0.000000 0.000000 1.08 . .
7 Co 4i 0.652820 0.500000 0.000000 1.08 . .
8 Co 4i 0.347180 0.500000 0.000000 1.08 . .
9 Co 2d 0.000000 0.000000 0.500000 1.90 . .
10 Co 2d 0.500000 0.500000 0.500000 1.90 . .
11 Co 4j 0.339910 0.000000 0.500000 1.21 . .
12 Co 4j 0.660090 0.000000 0.500000 1.21 . .
13 Co 4j 0.839910 0.500000 0.500000 1.21 . .
14 Co 4j 0.160090 0.500000 0.500000 1.21 . .
15 Co 2b 0.500000 0.000000 0.000000 1.35 . .
16 Co 2b 0.000000 0.500000 0.000000 1.35 . .
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 N 4i 2 N 4i 3.78 .
1 N 4i 3 N 4i 5.95 .
1 N 4i 4 N 4i 2.66 .
1 N 4i 5 Co 4i 5.48 .
1 N 4i 6 Co 4i 2.03 .
1 N 4i 7 Co 4i 1.90 .
1 N 4i 8 Co 4i 4.08 .
1 N 4i 9 Co 2d 4.18 .
1 N 4i 10 Co 2d 3.25 .
1 N 4i 11 Co 4j 4.13 .
1 N 4i 12 Co 4j 1.85 .
1 N 4i 13 Co 4j 3.28 .
1 N 4i 14 Co 4j 6.16 .
1 N 4i 15 Co 2b 1.89 .
1 N 4i 16 Co 2b 4.20 .
2 N 4i 3 N 4i 2.66 .
2 N 4i 4 N 4i 5.95 .
2 N 4i 5 Co 4i 2.03 .
2 N 4i 6 Co 4i 5.48 .
2 N 4i 7 Co 4i 4.08 .
2 N 4i 8 Co 4i 1.90 .
2 N 4i 9 Co 2d 4.18 .
2 N 4i 10 Co 2d 3.25 .
2 N 4i 11 Co 4j 1.85 .
2 N 4i 12 Co 4j 4.13 .
2 N 4i 13 Co 4j 6.16 .
2 N 4i 14 Co 4j 3.28 .
2 N 4i 15 Co 2b 1.89 .
2 N 4i 16 Co 2b 4.20 .
3 N 4i 4 N 4i 3.78 .
3 N 4i 5 Co 4i 1.90 .
3 N 4i 6 Co 4i 4.08 .
3 N 4i 7 Co 4i 5.48 .
3 N 4i 8 Co 4i 2.03 .
3 N 4i 9 Co 2d 3.25 .
3 N 4i 10 Co 2d 4.18 .
3 N 4i 11 Co 4j 3.28 .
3 N 4i 12 Co 4j 6.16 .
3 N 4i 13 Co 4j 4.13 .
3 N 4i 14 Co 4j 1.85 .
3 N 4i 15 Co 2b 4.20 .
3 N 4i 16 Co 2b 1.89 .
4 N 4i 5 Co 4i 4.08 .
4 N 4i 6 Co 4i 1.90 .
4 N 4i 7 Co 4i 2.03 .
4 N 4i 8 Co 4i 5.48 .
4 N 4i 9 Co 2d 3.25 .
4 N 4i 10 Co 2d 4.18 .
4 N 4i 11 Co 4j 6.16 .
4 N 4i 12 Co 4j 3.28 .
4 N 4i 13 Co 4j 1.85 .
4 N 4i 14 Co 4j 4.13 .
4 N 4i 15 Co 2b 4.20 .
4 N 4i 16 Co 2b 1.89 .
5 Co 4i 6 Co 4i 3.45 .
5 Co 4i 7 Co 4i 5.95 .
5 Co 4i 8 Co 4i 2.90 .
5 Co 4i 9 Co 2d 2.53 .
5 Co 4i 10 Co 2d 4.73 .
5 Co 4i 11 Co 4j 2.81 .
5 Co 4i 12 Co 4j 5.86 .
5 Co 4i 13 Co 4j 4.41 .
5 Co 4i 14 Co 4j 2.65 .
5 Co 4i 15 Co 2b 3.92 .
5 Co 4i 16 Co 2b 2.56 .
6 Co 4i 7 Co 4i 2.90 .
6 Co 4i 8 Co 4i 5.95 .
6 Co 4i 9 Co 2d 2.53 .
6 Co 4i 10 Co 2d 4.73 .
6 Co 4i 11 Co 4j 5.86 .
6 Co 4i 12 Co 4j 2.81 .
6 Co 4i 13 Co 4j 2.65 .
6 Co 4i 14 Co 4j 4.41 .
6 Co 4i 15 Co 2b 3.92 .
6 Co 4i 16 Co 2b 2.56 .
7 Co 4i 8 Co 4i 3.45 .
7 Co 4i 9 Co 2d 4.73 .
7 Co 4i 10 Co 2d 2.53 .
7 Co 4i 11 Co 4j 4.41 .
7 Co 4i 12 Co 4j 2.65 .
7 Co 4i 13 Co 4j 2.81 .
7 Co 4i 14 Co 4j 5.86 .
7 Co 4i 15 Co 2b 2.56 .
7 Co 4i 16 Co 2b 3.92 .
8 Co 4i 9 Co 2d 4.73 .
8 Co 4i 10 Co 2d 2.53 .
8 Co 4i 11 Co 4j 2.65 .
8 Co 4i 12 Co 4j 4.41 .
8 Co 4i 13 Co 4j 5.86 .
8 Co 4i 14 Co 4j 2.81 .
8 Co 4i 15 Co 2b 2.56 .
8 Co 4i 16 Co 2b 3.92 .
9 Co 2d 10 Co 2d 5.95 .
9 Co 2d 11 Co 4j 3.84 .
9 Co 2d 12 Co 4j 3.84 .
9 Co 2d 13 Co 4j 2.62 .
9 Co 2d 14 Co 4j 2.62 .
9 Co 2d 15 Co 2b 5.94 .
9 Co 2d 16 Co 2b 2.64 .
10 Co 2d 11 Co 4j 2.62 .
10 Co 2d 12 Co 4j 2.62 .
10 Co 2d 13 Co 4j 3.84 .
10 Co 2d 14 Co 4j 3.84 .
10 Co 2d 15 Co 2b 2.64 .
10 Co 2d 16 Co 2b 5.94 .
11 Co 4j 12 Co 4j 3.61 .
11 Co 4j 13 Co 4j 5.95 .
11 Co 4j 14 Co 4j 2.77 .
11 Co 4j 15 Co 2b 2.58 .
11 Co 4j 16 Co 2b 4.66 .
12 Co 4j 13 Co 4j 2.77 .
12 Co 4j 14 Co 4j 5.95 .
12 Co 4j 15 Co 2b 2.58 .
12 Co 4j 16 Co 2b 4.66 .
13 Co 4j 14 Co 4j 3.61 .
13 Co 4j 15 Co 2b 4.66 .
13 Co 4j 16 Co 2b 2.58 .
14 Co 4j 15 Co 2b 4.66 .
14 Co 4j 16 Co 2b 2.58 .
15 Co 2b 16 Co 2b 5.95 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (6, 16, 16) 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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
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