NovoMag Database

Material:

Co₄N

ID:

MMD-295

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	monoclinic
Space group number	5
Hermann-Mauguin	C2
Hall	C 2y
Point group	2

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	6
Structure search	AGA search

Lattice parameters:

a (Å)	8.8909
b (Å)	4.4950
c (Å)	5.1890
α (deg.)	90.000
β (deg.)	106.603
γ (deg.)	90.000
Volume (Å³)	198.731
Density (g/cm³)	8.347

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	72.3 meV/atom
Formation energy above hull	72.3 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	18.00 μ_B/cell
Averaged magnetic moment	0.90 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.06 T (= 843.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.09 MJ/m³ (= 0.11 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.13 MJ/m³ (= -0.16 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.21 MJ/m³ (= -0.27 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	0.32

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	0.375260	0.375260	0.185230	-0.02	.	.
2	N	4c	0.624740	0.375260	0.814770	-0.02	.	.
3	N	4c	0.875260	0.875260	0.185230	-0.02	.	.
4	N	4c	0.124740	0.875260	0.814770	-0.02	.	.
5	Co	2b	-0.000000	0.044080	0.500000	0.76	.	.
6	Co	2b	0.500000	0.544080	0.500000	0.76	.	.
7	Co	4c	0.501450	0.025930	0.257120	1.47	.	.
8	Co	4c	0.498550	0.025930	0.742880	1.47	.	.
9	Co	4c	0.001450	0.525930	0.257120	1.47	.	.
10	Co	4c	0.998550	0.525930	0.742880	1.47	.	.
11	Co	2a	0.000000	0.054370	0.000000	0.75	.	.
12	Co	2a	0.500000	0.554370	0.000000	0.75	.	.
13	Co	4c	0.255070	0.203120	0.868400	0.79	.	.
14	Co	4c	0.744930	0.203120	0.131600	0.79	.	.
15	Co	4c	0.755070	0.703120	0.868400	0.79	.	.
16	Co	4c	0.244930	0.703120	0.131600	0.79	.	.
17	Co	4c	0.248120	0.212740	0.384480	1.41	.	.
18	Co	4c	0.751880	0.212740	0.615520	1.41	.	.
19	Co	4c	0.748120	0.712740	0.384480	1.41	.	.
20	Co	4c	0.251880	0.712740	0.615520	1.41	.	.

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	3.32	.
1	N	4c	3	N	4c	4.98	.
1	N	4c	4	N	4c	3.36	.
1	N	4c	5	Co	2b	4.37	.
1	N	4c	6	Co	2b	1.85	.
1	N	4c	7	Co	4c	1.90	.
1	N	4c	8	Co	4c	3.20	.
1	N	4c	9	Co	4c	3.51	.
1	N	4c	10	Co	4c	3.54	.
1	N	4c	11	Co	2a	3.51	.
1	N	4c	12	Co	2a	1.85	.
1	N	4c	13	Co	4c	1.85	.
1	N	4c	14	Co	4c	3.46	.
1	N	4c	15	Co	4c	4.39	.
1	N	4c	16	Co	4c	1.85	.
1	N	4c	17	Co	4c	1.88	.
1	N	4c	18	Co	4c	3.53	.
1	N	4c	19	Co	4c	3.52	.
1	N	4c	20	Co	4c	3.14	.
2	N	4c	3	N	4c	3.36	.
2	N	4c	4	N	4c	4.98	.
2	N	4c	5	Co	2b	4.37	.
2	N	4c	6	Co	2b	1.85	.
2	N	4c	7	Co	4c	3.20	.
2	N	4c	8	Co	4c	1.90	.
2	N	4c	9	Co	4c	3.54	.
2	N	4c	10	Co	4c	3.51	.
2	N	4c	11	Co	2a	3.51	.
2	N	4c	12	Co	2a	1.85	.
2	N	4c	13	Co	4c	3.46	.
2	N	4c	14	Co	4c	1.85	.
2	N	4c	15	Co	4c	1.85	.
2	N	4c	16	Co	4c	4.39	.
2	N	4c	17	Co	4c	3.53	.
2	N	4c	18	Co	4c	1.88	.
2	N	4c	19	Co	4c	3.14	.
2	N	4c	20	Co	4c	3.52	.
3	N	4c	4	N	4c	3.32	.
3	N	4c	5	Co	2b	1.85	.
3	N	4c	6	Co	2b	4.37	.
3	N	4c	7	Co	4c	3.51	.
3	N	4c	8	Co	4c	3.54	.
3	N	4c	9	Co	4c	1.90	.
3	N	4c	10	Co	4c	3.20	.
3	N	4c	11	Co	2a	1.85	.
3	N	4c	12	Co	2a	3.51	.
3	N	4c	13	Co	4c	4.39	.
3	N	4c	14	Co	4c	1.85	.
3	N	4c	15	Co	4c	1.85	.
3	N	4c	16	Co	4c	3.46	.
3	N	4c	17	Co	4c	3.52	.
3	N	4c	18	Co	4c	3.14	.
3	N	4c	19	Co	4c	1.88	.
3	N	4c	20	Co	4c	3.53	.
4	N	4c	5	Co	2b	1.85	.
4	N	4c	6	Co	2b	4.37	.
4	N	4c	7	Co	4c	3.54	.
4	N	4c	8	Co	4c	3.51	.
4	N	4c	9	Co	4c	3.20	.
4	N	4c	10	Co	4c	1.90	.
4	N	4c	11	Co	2a	1.85	.
4	N	4c	12	Co	2a	3.51	.
4	N	4c	13	Co	4c	1.85	.
4	N	4c	14	Co	4c	4.39	.
4	N	4c	15	Co	4c	3.46	.
4	N	4c	16	Co	4c	1.85	.
4	N	4c	17	Co	4c	3.14	.
4	N	4c	18	Co	4c	3.52	.
4	N	4c	19	Co	4c	3.53	.
4	N	4c	20	Co	4c	1.88	.
5	Co	2b	6	Co	2b	4.98	.
5	Co	2b	7	Co	4c	4.25	.
5	Co	2b	8	Co	4c	4.25	.
5	Co	2b	9	Co	4c	2.51	.
5	Co	2b	10	Co	4c	2.51	.
5	Co	2b	11	Co	2a	2.59	.
5	Co	2b	12	Co	2a	4.97	.
5	Co	2b	13	Co	4c	2.61	.
5	Co	2b	14	Co	4c	2.61	.
5	Co	2b	15	Co	4c	3.62	.
5	Co	2b	16	Co	4c	3.62	.
5	Co	2b	17	Co	4c	2.56	.
5	Co	2b	18	Co	4c	2.56	.
5	Co	2b	19	Co	4c	2.61	.
5	Co	2b	20	Co	4c	2.61	.
6	Co	2b	7	Co	4c	2.51	.
6	Co	2b	8	Co	4c	2.51	.
6	Co	2b	9	Co	4c	4.25	.
6	Co	2b	10	Co	4c	4.25	.
6	Co	2b	11	Co	2a	4.97	.
6	Co	2b	12	Co	2a	2.59	.
6	Co	2b	13	Co	4c	3.62	.
6	Co	2b	14	Co	4c	3.62	.
6	Co	2b	15	Co	4c	2.61	.
6	Co	2b	16	Co	4c	2.61	.
6	Co	2b	17	Co	4c	2.61	.
6	Co	2b	18	Co	4c	2.61	.
6	Co	2b	19	Co	4c	2.56	.
6	Co	2b	20	Co	4c	2.56	.
7	Co	4c	8	Co	4c	2.53	.
7	Co	4c	9	Co	4c	4.98	.
7	Co	4c	10	Co	4c	4.96	.
7	Co	4c	11	Co	2a	4.27	.
7	Co	4c	12	Co	2a	2.50	.
7	Co	4c	13	Co	4c	2.64	.
7	Co	4c	14	Co	4c	2.56	.
7	Co	4c	15	Co	4c	3.63	.
7	Co	4c	16	Co	4c	2.62	.
7	Co	4c	17	Co	4c	2.66	.
7	Co	4c	18	Co	4c	2.60	.
7	Co	4c	19	Co	4c	2.53	.
7	Co	4c	20	Co	4c	3.57	.
8	Co	4c	9	Co	4c	4.96	.
8	Co	4c	10	Co	4c	4.98	.
8	Co	4c	11	Co	2a	4.27	.
8	Co	4c	12	Co	2a	2.50	.
8	Co	4c	13	Co	4c	2.56	.
8	Co	4c	14	Co	4c	2.64	.
8	Co	4c	15	Co	4c	2.62	.
8	Co	4c	16	Co	4c	3.63	.
8	Co	4c	17	Co	4c	2.60	.
8	Co	4c	18	Co	4c	2.66	.
8	Co	4c	19	Co	4c	3.57	.
8	Co	4c	20	Co	4c	2.53	.
9	Co	4c	10	Co	4c	2.53	.
9	Co	4c	11	Co	2a	2.50	.
9	Co	4c	12	Co	2a	4.27	.
9	Co	4c	13	Co	4c	3.63	.
9	Co	4c	14	Co	4c	2.62	.
9	Co	4c	15	Co	4c	2.64	.
9	Co	4c	16	Co	4c	2.56	.
9	Co	4c	17	Co	4c	2.53	.
9	Co	4c	18	Co	4c	3.57	.
9	Co	4c	19	Co	4c	2.66	.
9	Co	4c	20	Co	4c	2.60	.
10	Co	4c	11	Co	2a	2.50	.
10	Co	4c	12	Co	2a	4.27	.
10	Co	4c	13	Co	4c	2.62	.
10	Co	4c	14	Co	4c	3.63	.
10	Co	4c	15	Co	4c	2.56	.
10	Co	4c	16	Co	4c	2.64	.
10	Co	4c	17	Co	4c	3.57	.
10	Co	4c	18	Co	4c	2.53	.
10	Co	4c	19	Co	4c	2.60	.
10	Co	4c	20	Co	4c	2.66	.
11	Co	2a	12	Co	2a	4.98	.
11	Co	2a	13	Co	4c	2.63	.
11	Co	2a	14	Co	4c	2.63	.
11	Co	2a	15	Co	4c	2.62	.
11	Co	2a	16	Co	4c	2.62	.
11	Co	2a	17	Co	4c	2.62	.
11	Co	2a	18	Co	4c	2.62	.
11	Co	2a	19	Co	4c	3.67	.
11	Co	2a	20	Co	4c	3.67	.
12	Co	2a	13	Co	4c	2.62	.
12	Co	2a	14	Co	4c	2.62	.
12	Co	2a	15	Co	4c	2.63	.
12	Co	2a	16	Co	4c	2.63	.
12	Co	2a	17	Co	4c	3.67	.
12	Co	2a	18	Co	4c	3.67	.
12	Co	2a	19	Co	4c	2.62	.
12	Co	2a	20	Co	4c	2.62	.
13	Co	4c	14	Co	4c	4.18	.
13	Co	4c	15	Co	4c	4.98	.
13	Co	4c	16	Co	4c	2.64	.
13	Co	4c	17	Co	4c	2.49	.
13	Co	4c	18	Co	4c	4.29	.
13	Co	4c	19	Co	4c	4.95	.
13	Co	4c	20	Co	4c	2.56	.
14	Co	4c	15	Co	4c	2.64	.
14	Co	4c	16	Co	4c	4.98	.
14	Co	4c	17	Co	4c	4.29	.
14	Co	4c	18	Co	4c	2.49	.
14	Co	4c	19	Co	4c	2.56	.
14	Co	4c	20	Co	4c	4.95	.
15	Co	4c	16	Co	4c	4.18	.
15	Co	4c	17	Co	4c	4.95	.
15	Co	4c	18	Co	4c	2.56	.
15	Co	4c	19	Co	4c	2.49	.
15	Co	4c	20	Co	4c	4.29	.
16	Co	4c	17	Co	4c	2.56	.
16	Co	4c	18	Co	4c	4.95	.
16	Co	4c	19	Co	4c	4.29	.
16	Co	4c	20	Co	4c	2.49	.
17	Co	4c	18	Co	4c	4.29	.
17	Co	4c	19	Co	4c	4.98	.
17	Co	4c	20	Co	4c	2.54	.
18	Co	4c	19	Co	4c	2.54	.
18	Co	4c	20	Co	4c	4.98	.
19	Co	4c	20	Co	4c	4.29	.

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) = (6, 12, 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:

Co4N

ID:

MMD-295

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

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

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

6

Structure search

AGA search

Lattice parameters:

a (Å)

8.8909

b (Å)

4.4950

c (Å)

5.1890

α (deg.)

90.000

β (deg.)

106.603

γ (deg.)

90.000

Volume (Å3)

198.731

Density (g/cm3)

8.347

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

72.3 meV/atom

Formation energy above hull

72.3 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

18.00 μB/cell

Averaged magnetic moment

0.90 μB/atom

Magnetic polarization, Js = μ0Ms

1.06 T (= 843.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.09 MJ/m3 (= 0.11 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.13 MJ/m3 (= -0.16 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.21 MJ/m3 (= -0.27 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.32

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

18.00 μ_B/cell

0.90 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.06 T (= 843.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.09 MJ/m³ (= 0.11 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.13 MJ/m³ (= -0.16 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.21 MJ/m³ (= -0.27 meV/cell)