NovoMag Database

Material:

Co₃N

ID:

MMD-116

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	71
Hermann-Mauguin	Immm
Hall	-I 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	3
Structure search	AGA search

Lattice parameters:

a (Å)	2.6201
b (Å)	3.6627
c (Å)	8.0292
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	77.054
Density (g/cm³)	8.224

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	134.7 meV/atom
Formation energy above hull	134.7 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	6.41 μ_B/cell
Averaged magnetic moment	0.80 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.97 T (= 771.9 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.45 MJ/m³ (= 0.22 meV/cell)
Magnetic anisotropy constant, K^b-c	2.19 MJ/m³ (= 1.05 meV/cell)
Magnetic anisotropy constant, K^b-a	1.74 MJ/m³ (= 0.83 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.78

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	2a	0.000000	0.000000	0.000000	-0.01	.	.
2	N	2a	0.500000	0.500000	0.500000	-0.01	.	.
3	Co	4j	0.500000	0.000000	0.176880	1.24	.	.
4	Co	4j	0.500000	0.000000	0.823120	1.24	.	.
5	Co	4j	0.000000	0.500000	0.676880	1.24	.	.
6	Co	4j	0.000000	0.500000	0.323120	1.24	.	.
7	Co	2d	0.500000	0.000000	0.500000	0.65	.	.
8	Co	2d	0.000000	0.500000	0.000000	0.65	.	.

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	2a	2	N	2a	4.60	.
1	N	2a	3	Co	4j	1.93	.
1	N	2a	4	Co	4j	1.93	.
1	N	2a	5	Co	4j	3.18	.
1	N	2a	6	Co	4j	3.18	.
1	N	2a	7	Co	2d	4.22	.
1	N	2a	8	Co	2d	1.83	.
2	N	2a	3	Co	4j	3.18	.
2	N	2a	4	Co	4j	3.18	.
2	N	2a	5	Co	4j	1.93	.
2	N	2a	6	Co	4j	1.93	.
2	N	2a	7	Co	2d	1.83	.
2	N	2a	8	Co	2d	4.22	.
3	Co	4j	4	Co	4j	2.84	.
3	Co	4j	5	Co	4j	4.60	.
3	Co	4j	6	Co	4j	2.54	.
3	Co	4j	7	Co	2d	2.59	.
3	Co	4j	8	Co	2d	2.66	.
4	Co	4j	5	Co	4j	2.54	.
4	Co	4j	6	Co	4j	4.60	.
4	Co	4j	7	Co	2d	2.59	.
4	Co	4j	8	Co	2d	2.66	.
5	Co	4j	6	Co	4j	2.84	.
5	Co	4j	7	Co	2d	2.66	.
5	Co	4j	8	Co	2d	2.59	.
6	Co	4j	7	Co	2d	2.66	.
6	Co	4j	8	Co	2d	2.59	.
7	Co	2d	8	Co	2d	4.60	.

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) = (24, 18, 8) 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-116

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

71

Hermann-Mauguin

Immm

Hall

-I 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

3

Structure search

AGA search

Lattice parameters:

a (Å)

2.6201

b (Å)

3.6627

c (Å)

8.0292

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

77.054

Density (g/cm3)

8.224

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

134.7 meV/atom

Formation energy above hull

134.7 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

6.41 μB/cell

Averaged magnetic moment

0.80 μB/atom

Magnetic polarization, Js = μ0Ms

0.97 T (= 771.9 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.45 MJ/m3 (= 0.22 meV/cell)

Magnetic anisotropy constant, Kb-c

2.19 MJ/m3 (= 1.05 meV/cell)

Magnetic anisotropy constant, Kb-a

1.74 MJ/m3 (= 0.83 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.78

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

6.41 μ_B/cell

0.80 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.97 T (= 771.9 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.45 MJ/m³ (= 0.22 meV/cell)

Magnetic anisotropy constant, K^b-c

2.19 MJ/m³ (= 1.05 meV/cell)

Magnetic anisotropy constant, K^b-a

1.74 MJ/m³ (= 0.83 meV/cell)