NovoMag Database

Material:

Co₄N

ID:

MMD-123

Explore database:

Compounds with the same formula: Co₄N (26 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	63
Hermann-Mauguin	Cmcm
Hall	-C 2c 2
Point group	mmm

Structure data:

Normalized formula	Co₄N
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	5
Structure search	AGA search

Lattice parameters:

a (Å)	2.5878
b (Å)	22.0322
c (Å)	3.5598
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	202.960
Density (g/cm³)	8.173

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	79.4 meV/atom
Formation energy above hull	79.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co₄N	26 entries found
Compounds with the same elements: Co-N	183 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	16.14 μ_B/cell
Averaged magnetic moment	0.81 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.93 T (= 740.1 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.01 MJ/m³ (= -0.02 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.75 MJ/m³ (= -0.95 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.74 MJ/m³ (= -0.93 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	0.13

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	4c	0.000000	0.051840	0.250000	-0.03	.	.
2	N	4c	0.000000	0.948160	0.750000	-0.03	.	.
3	N	4c	0.500000	0.551840	0.250000	-0.03	.	.
4	N	4c	0.500000	0.448160	0.750000	-0.03	.	.
5	Co	4c	0.000000	0.963070	0.250000	-0.15	.	.
6	Co	4c	0.000000	0.036930	0.750000	-0.15	.	.
7	Co	4c	0.500000	0.463070	0.250000	-0.15	.	.
8	Co	4c	0.500000	0.536930	0.750000	-0.15	.	.
9	Co	4c	0.000000	0.722990	0.250000	1.61	.	.
10	Co	4c	0.000000	0.277010	0.750000	1.61	.	.
11	Co	4c	0.500000	0.222990	0.250000	1.61	.	.
12	Co	4c	0.500000	0.777010	0.750000	1.61	.	.
13	Co	4c	0.000000	0.610440	0.250000	0.79	.	.
14	Co	4c	0.000000	0.389560	0.750000	0.79	.	.
15	Co	4c	0.500000	0.110440	0.250000	0.79	.	.
16	Co	4c	0.500000	0.889560	0.750000	0.79	.	.
17	Co	4c	0.000000	0.831960	0.250000	1.73	.	.
18	Co	4c	0.000000	0.168040	0.750000	1.73	.	.
19	Co	4c	0.500000	0.331960	0.250000	1.73	.	.
20	Co	4c	0.500000	0.668040	0.750000	1.73	.	.

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	4c	2	N	4c	2.90	.
1	N	4c	3	N	4c	11.09	.
1	N	4c	4	N	4c	9.00	.
1	N	4c	5	Co	4c	1.96	.
1	N	4c	6	Co	4c	1.81	.
1	N	4c	7	Co	4c	9.15	.
1	N	4c	8	Co	4c	10.91	.
1	N	4c	9	Co	4c	7.25	.
1	N	4c	10	Co	4c	5.27	.
1	N	4c	11	Co	4c	3.99	.
1	N	4c	12	Co	4c	6.44	.
1	N	4c	13	Co	4c	9.73	.
1	N	4c	14	Co	4c	7.65	.
1	N	4c	15	Co	4c	1.83	.
1	N	4c	16	Co	4c	4.20	.
1	N	4c	17	Co	4c	4.84	.
1	N	4c	18	Co	4c	3.12	.
1	N	4c	19	Co	4c	6.31	.
1	N	4c	20	Co	4c	8.74	.
2	N	4c	3	N	4c	9.00	.
2	N	4c	4	N	4c	11.09	.
2	N	4c	5	Co	4c	1.81	.
2	N	4c	6	Co	4c	1.96	.
2	N	4c	7	Co	4c	10.91	.
2	N	4c	8	Co	4c	9.15	.
2	N	4c	9	Co	4c	5.27	.
2	N	4c	10	Co	4c	7.25	.
2	N	4c	11	Co	4c	6.44	.
2	N	4c	12	Co	4c	3.99	.
2	N	4c	13	Co	4c	7.65	.
2	N	4c	14	Co	4c	9.73	.
2	N	4c	15	Co	4c	4.20	.
2	N	4c	16	Co	4c	1.83	.
2	N	4c	17	Co	4c	3.12	.
2	N	4c	18	Co	4c	4.84	.
2	N	4c	19	Co	4c	8.74	.
2	N	4c	20	Co	4c	6.31	.
3	N	4c	4	N	4c	2.90	.
3	N	4c	5	Co	4c	9.15	.
3	N	4c	6	Co	4c	10.91	.
3	N	4c	7	Co	4c	1.96	.
3	N	4c	8	Co	4c	1.81	.
3	N	4c	9	Co	4c	3.99	.
3	N	4c	10	Co	4c	6.44	.
3	N	4c	11	Co	4c	7.25	.
3	N	4c	12	Co	4c	5.27	.
3	N	4c	13	Co	4c	1.83	.
3	N	4c	14	Co	4c	4.20	.
3	N	4c	15	Co	4c	9.73	.
3	N	4c	16	Co	4c	7.65	.
3	N	4c	17	Co	4c	6.31	.
3	N	4c	18	Co	4c	8.74	.
3	N	4c	19	Co	4c	4.84	.
3	N	4c	20	Co	4c	3.12	.
4	N	4c	5	Co	4c	10.91	.
4	N	4c	6	Co	4c	9.15	.
4	N	4c	7	Co	4c	1.81	.
4	N	4c	8	Co	4c	1.96	.
4	N	4c	9	Co	4c	6.44	.
4	N	4c	10	Co	4c	3.99	.
4	N	4c	11	Co	4c	5.27	.
4	N	4c	12	Co	4c	7.25	.
4	N	4c	13	Co	4c	4.20	.
4	N	4c	14	Co	4c	1.83	.
4	N	4c	15	Co	4c	7.65	.
4	N	4c	16	Co	4c	9.73	.
4	N	4c	17	Co	4c	8.74	.
4	N	4c	18	Co	4c	6.31	.
4	N	4c	19	Co	4c	3.12	.
4	N	4c	20	Co	4c	4.84	.
5	Co	4c	6	Co	4c	2.41	.
5	Co	4c	7	Co	4c	11.09	.
5	Co	4c	8	Co	4c	9.64	.
5	Co	4c	9	Co	4c	5.29	.
5	Co	4c	10	Co	4c	7.14	.
5	Co	4c	11	Co	4c	5.87	.
5	Co	4c	12	Co	4c	4.65	.
5	Co	4c	13	Co	4c	7.77	.
5	Co	4c	14	Co	4c	9.56	.
5	Co	4c	15	Co	4c	3.50	.
5	Co	4c	16	Co	4c	2.73	.
5	Co	4c	17	Co	4c	2.89	.
5	Co	4c	18	Co	4c	4.85	.
5	Co	4c	19	Co	4c	8.23	.
5	Co	4c	20	Co	4c	6.86	.
6	Co	4c	7	Co	4c	9.64	.
6	Co	4c	8	Co	4c	11.09	.
6	Co	4c	9	Co	4c	7.14	.
6	Co	4c	10	Co	4c	5.29	.
6	Co	4c	11	Co	4c	4.65	.
6	Co	4c	12	Co	4c	5.87	.
6	Co	4c	13	Co	4c	9.56	.
6	Co	4c	14	Co	4c	7.77	.
6	Co	4c	15	Co	4c	2.73	.
6	Co	4c	16	Co	4c	3.50	.
6	Co	4c	17	Co	4c	4.85	.
6	Co	4c	18	Co	4c	2.89	.
6	Co	4c	19	Co	4c	6.86	.
6	Co	4c	20	Co	4c	8.23	.
7	Co	4c	8	Co	4c	2.41	.
7	Co	4c	9	Co	4c	5.87	.
7	Co	4c	10	Co	4c	4.65	.
7	Co	4c	11	Co	4c	5.29	.
7	Co	4c	12	Co	4c	7.14	.
7	Co	4c	13	Co	4c	3.50	.
7	Co	4c	14	Co	4c	2.73	.
7	Co	4c	15	Co	4c	7.77	.
7	Co	4c	16	Co	4c	9.56	.
7	Co	4c	17	Co	4c	8.23	.
7	Co	4c	18	Co	4c	6.86	.
7	Co	4c	19	Co	4c	2.89	.
7	Co	4c	20	Co	4c	4.85	.
8	Co	4c	9	Co	4c	4.65	.
8	Co	4c	10	Co	4c	5.87	.
8	Co	4c	11	Co	4c	7.14	.
8	Co	4c	12	Co	4c	5.29	.
8	Co	4c	13	Co	4c	2.73	.
8	Co	4c	14	Co	4c	3.50	.
8	Co	4c	15	Co	4c	9.56	.
8	Co	4c	16	Co	4c	7.77	.
8	Co	4c	17	Co	4c	6.86	.
8	Co	4c	18	Co	4c	8.23	.
8	Co	4c	19	Co	4c	4.85	.
8	Co	4c	20	Co	4c	2.89	.
9	Co	4c	10	Co	4c	9.99	.
9	Co	4c	11	Co	4c	11.09	.
9	Co	4c	12	Co	4c	2.50	.
9	Co	4c	13	Co	4c	2.48	.
9	Co	4c	14	Co	4c	7.56	.
9	Co	4c	15	Co	4c	8.63	.
9	Co	4c	16	Co	4c	4.28	.
9	Co	4c	17	Co	4c	2.40	.
9	Co	4c	18	Co	4c	9.97	.
9	Co	4c	19	Co	4c	8.71	.
9	Co	4c	20	Co	4c	2.51	.
10	Co	4c	11	Co	4c	2.50	.
10	Co	4c	12	Co	4c	11.09	.
10	Co	4c	13	Co	4c	7.56	.
10	Co	4c	14	Co	4c	2.48	.
10	Co	4c	15	Co	4c	4.28	.
10	Co	4c	16	Co	4c	8.63	.
10	Co	4c	17	Co	4c	9.97	.
10	Co	4c	18	Co	4c	2.40	.
10	Co	4c	19	Co	4c	2.51	.
10	Co	4c	20	Co	4c	8.71	.
11	Co	4c	12	Co	4c	9.99	.
11	Co	4c	13	Co	4c	8.63	.
11	Co	4c	14	Co	4c	4.28	.
11	Co	4c	15	Co	4c	2.48	.
11	Co	4c	16	Co	4c	7.56	.
11	Co	4c	17	Co	4c	8.71	.
11	Co	4c	18	Co	4c	2.51	.
11	Co	4c	19	Co	4c	2.40	.
11	Co	4c	20	Co	4c	9.97	.
12	Co	4c	13	Co	4c	4.28	.
12	Co	4c	14	Co	4c	8.63	.
12	Co	4c	15	Co	4c	7.56	.
12	Co	4c	16	Co	4c	2.48	.
12	Co	4c	17	Co	4c	2.51	.
12	Co	4c	18	Co	4c	8.71	.
12	Co	4c	19	Co	4c	9.97	.
12	Co	4c	20	Co	4c	2.40	.
13	Co	4c	14	Co	4c	5.18	.
13	Co	4c	15	Co	4c	11.09	.
13	Co	4c	16	Co	4c	6.53	.
13	Co	4c	17	Co	4c	4.88	.
13	Co	4c	18	Co	4c	9.91	.
13	Co	4c	19	Co	4c	6.27	.
13	Co	4c	20	Co	4c	2.54	.
14	Co	4c	15	Co	4c	6.53	.
14	Co	4c	16	Co	4c	11.09	.
14	Co	4c	17	Co	4c	9.91	.
14	Co	4c	18	Co	4c	4.88	.
14	Co	4c	19	Co	4c	2.54	.
14	Co	4c	20	Co	4c	6.27	.
15	Co	4c	16	Co	4c	5.18	.
15	Co	4c	17	Co	4c	6.27	.
15	Co	4c	18	Co	4c	2.54	.
15	Co	4c	19	Co	4c	4.88	.
15	Co	4c	20	Co	4c	9.91	.
16	Co	4c	17	Co	4c	2.54	.
16	Co	4c	18	Co	4c	6.27	.
16	Co	4c	19	Co	4c	9.91	.
16	Co	4c	20	Co	4c	4.88	.
17	Co	4c	18	Co	4c	7.62	.
17	Co	4c	19	Co	4c	11.09	.
17	Co	4c	20	Co	4c	4.23	.
18	Co	4c	19	Co	4c	4.23	.
18	Co	4c	20	Co	4c	11.09	.
19	Co	4c	20	Co	4c	7.62	.

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, 2, 18) 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:

Co4N

ID:

MMD-123

Explore database:

Compounds with the same formula: Co4N (26 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Co4N

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

2.5878

b (Å)

22.0322

c (Å)

3.5598

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

202.960

Density (g/cm3)

8.173

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

79.4 meV/atom

Formation energy above hull

79.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co4N

26 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.14 μB/cell

Averaged magnetic moment

0.81 μB/atom

Magnetic polarization, Js = μ0Ms

0.93 T (= 740.1 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.01 MJ/m3 (= -0.02 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.75 MJ/m3 (= -0.95 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.74 MJ/m3 (= -0.93 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.13

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

Site-resolved magnetic moments:

Co₄N

Compounds with the same formula: Co₄N (26 entries found)

Co₄N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Co₄N

16.14 μ_B/cell

0.81 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.93 T (= 740.1 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.01 MJ/m³ (= -0.02 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.75 MJ/m³ (= -0.95 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.74 MJ/m³ (= -0.93 meV/cell)