NovoMag Database

Material:

Co₃N

ID:

MMD-224

Explore database:

Compounds with the same formula: Co₃N (19 entries found)

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

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	2
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	5
Structure search	AGA search

Lattice parameters:

a (Å)	3.7810
b (Å)	3.7080
c (Å)	5.9520
α (deg.)	90.000
β (deg.)	108.287
γ (deg.)	90.000
Volume (Å³)	79.232
Density (g/cm³)	7.998

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	109.8 meV/atom
Formation energy above hull	109.8 meV/atom

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	8.27 μ_B/cell
Averaged magnetic moment	1.03 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.22 T (= 970.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.78 MJ/m³ (= -0.39 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.84 MJ/m³ (= -0.41 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.05 MJ/m³ (= -0.03 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.82

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

index	species	w	x	y	z	m (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	N	2i	0.667200	0.000000	0.834740	0.06	.	.
2	N	2i	0.332800	0.000000	0.165260	0.06	.	.
3	Co	2i	0.847230	0.000000	0.194010	1.09	.	.
4	Co	2i	0.152770	0.000000	0.805990	1.09	.	.
5	Co	2j	0.659360	0.500000	0.819610	1.23	.	.
6	Co	2j	0.340640	0.500000	0.180390	1.23	.	.
7	Co	1a	0.500000	0.000000	0.500000	1.36	.	.
8	Co	1c	-0.000000	0.500000	0.500000	1.90	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	N	2i	2	N	2i	2.65	.
1	N	2i	3	Co	2i	2.03	.
1	N	2i	4	Co	2i	1.90	.
1	N	2i	5	Co	2j	1.86	.
1	N	2i	6	Co	2j	3.28	.
1	N	2i	7	Co	1a	1.89	.
1	N	2i	8	Co	1c	3.25	.
2	N	2i	3	Co	2i	1.90	.
2	N	2i	4	Co	2i	2.03	.
2	N	2i	5	Co	2j	3.28	.
2	N	2i	6	Co	2j	1.86	.
2	N	2i	7	Co	1a	1.89	.
2	N	2i	8	Co	1c	3.25	.
3	Co	2i	4	Co	2i	2.89	.
3	Co	2i	5	Co	2j	2.81	.
3	Co	2i	6	Co	2j	2.65	.
3	Co	2i	7	Co	1a	2.56	.
3	Co	2i	8	Co	1c	2.54	.
4	Co	2i	5	Co	2j	2.65	.
4	Co	2i	6	Co	2j	2.81	.
4	Co	2i	7	Co	1a	2.56	.
4	Co	2i	8	Co	1c	2.54	.
5	Co	2j	6	Co	2j	2.77	.
5	Co	2j	7	Co	1a	2.59	.
5	Co	2j	8	Co	1c	2.61	.
6	Co	2j	7	Co	1a	2.59	.
6	Co	2j	8	Co	1c	2.61	.
7	Co	1a	8	Co	1c	2.65	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (14, 14, 10) 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)

Material:

Co3N

ID:

MMD-224

Explore database:

Compounds with the same formula: Co3N (19 entries found)

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

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

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

3.7810

b (Å)

3.7080

c (Å)

5.9520

α (deg.)

90.000

β (deg.)

108.287

γ (deg.)

90.000

Volume (Å3)

79.232

Density (g/cm3)

7.998

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

109.8 meV/atom

Formation energy above hull

109.8 meV/atom

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:

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.27 μB/cell

Averaged magnetic moment

1.03 μB/atom

Magnetic polarization, Js = μ0Ms

1.22 T (= 970.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.78 MJ/m3 (= -0.39 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.84 MJ/m3 (= -0.41 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.05 MJ/m3 (= -0.03 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.82

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

Site-resolved magnetic moments:

Co₃N

Compounds with the same formula: Co₃N (19 entries found)

Co₃N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Co₃N

8.27 μ_B/cell

1.03 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.22 T (= 970.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.78 MJ/m³ (= -0.39 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.84 MJ/m³ (= -0.41 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.05 MJ/m³ (= -0.03 meV/cell)