NovoMag Database

Material:

Co₄N

ID:

MMD-249

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)	8.7109
b (Å)	4.3740
c (Å)	5.0550
α (deg.)	90.000
β (deg.)	106.475
γ (deg.)	90.000
Volume (Å³)	184.695
Density (g/cm³)	8.981

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	106.5 meV/atom
Formation energy above hull	106.5 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	16.20 μ_B/cell
Averaged magnetic moment	0.81 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.02 T (= 811.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.22 MJ/m³ (= 0.25 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.05 MJ/m³ (= -0.06 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.27 MJ/m³ (= -0.30 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	0.51

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	0.875260	0.172100	0.686380	-0.02	.	.
2	N	4c	0.124740	0.172100	0.313620	-0.02	.	.
3	N	4c	0.375260	0.672100	0.686380	-0.02	.	.
4	N	4c	0.624740	0.672100	0.313620	-0.02	.	.
5	Co	2a	0.000000	0.995770	0.000000	0.66	.	.
6	Co	2a	0.500000	0.495770	0.000000	0.66	.	.
7	Co	4c	0.501880	0.017560	0.756980	1.32	.	.
8	Co	4c	0.498120	0.017560	0.243020	1.32	.	.
9	Co	4c	0.001880	0.517560	0.756980	1.32	.	.
10	Co	4c	0.998120	0.517560	0.243020	1.32	.	.
11	Co	2b	0.000000	0.986560	0.500000	0.68	.	.
12	Co	2b	0.500000	0.486560	0.500000	0.68	.	.
13	Co	4c	0.755150	0.339980	0.365350	0.70	.	.
14	Co	4c	0.244850	0.339980	0.634650	0.70	.	.
15	Co	4c	0.255150	0.839980	0.365350	0.70	.	.
16	Co	4c	0.744850	0.839980	0.634650	0.70	.	.
17	Co	4c	0.747340	0.333810	0.882940	1.27	.	.
18	Co	4c	0.252660	0.333810	0.117060	1.27	.	.
19	Co	4c	0.247340	0.833810	0.882940	1.27	.	.
20	Co	4c	0.752660	0.833810	0.117060	1.27	.	.

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	3.26	.
1	N	4c	3	N	4c	4.87	.
1	N	4c	4	N	4c	3.28	.
1	N	4c	5	Co	2a	1.82	.
1	N	4c	6	Co	2a	4.26	.
1	N	4c	7	Co	4c	3.44	.
1	N	4c	8	Co	4c	3.48	.
1	N	4c	9	Co	4c	1.84	.
1	N	4c	10	Co	4c	3.10	.
1	N	4c	11	Co	2b	1.82	.
1	N	4c	12	Co	2b	3.42	.
1	N	4c	13	Co	4c	1.82	.
1	N	4c	14	Co	4c	3.38	.
1	N	4c	15	Co	4c	4.29	.
1	N	4c	16	Co	4c	1.82	.
1	N	4c	17	Co	4c	1.83	.
1	N	4c	18	Co	4c	3.46	.
1	N	4c	19	Co	4c	3.44	.
1	N	4c	20	Co	4c	3.06	.
2	N	4c	3	N	4c	3.28	.
2	N	4c	4	N	4c	4.87	.
2	N	4c	5	Co	2a	1.82	.
2	N	4c	6	Co	2a	4.26	.
2	N	4c	7	Co	4c	3.48	.
2	N	4c	8	Co	4c	3.44	.
2	N	4c	9	Co	4c	3.10	.
2	N	4c	10	Co	4c	1.84	.
2	N	4c	11	Co	2b	1.82	.
2	N	4c	12	Co	2b	3.42	.
2	N	4c	13	Co	4c	3.38	.
2	N	4c	14	Co	4c	1.82	.
2	N	4c	15	Co	4c	1.82	.
2	N	4c	16	Co	4c	4.29	.
2	N	4c	17	Co	4c	3.46	.
2	N	4c	18	Co	4c	1.83	.
2	N	4c	19	Co	4c	3.06	.
2	N	4c	20	Co	4c	3.44	.
3	N	4c	4	N	4c	3.26	.
3	N	4c	5	Co	2a	4.26	.
3	N	4c	6	Co	2a	1.82	.
3	N	4c	7	Co	4c	1.84	.
3	N	4c	8	Co	4c	3.10	.
3	N	4c	9	Co	4c	3.44	.
3	N	4c	10	Co	4c	3.48	.
3	N	4c	11	Co	2b	3.42	.
3	N	4c	12	Co	2b	1.82	.
3	N	4c	13	Co	4c	4.29	.
3	N	4c	14	Co	4c	1.82	.
3	N	4c	15	Co	4c	1.82	.
3	N	4c	16	Co	4c	3.38	.
3	N	4c	17	Co	4c	3.44	.
3	N	4c	18	Co	4c	3.06	.
3	N	4c	19	Co	4c	1.83	.
3	N	4c	20	Co	4c	3.46	.
4	N	4c	5	Co	2a	4.26	.
4	N	4c	6	Co	2a	1.82	.
4	N	4c	7	Co	4c	3.10	.
4	N	4c	8	Co	4c	1.84	.
4	N	4c	9	Co	4c	3.48	.
4	N	4c	10	Co	4c	3.44	.
4	N	4c	11	Co	2b	3.42	.
4	N	4c	12	Co	2b	1.82	.
4	N	4c	13	Co	4c	1.82	.
4	N	4c	14	Co	4c	4.29	.
4	N	4c	15	Co	4c	3.38	.
4	N	4c	16	Co	4c	1.82	.
4	N	4c	17	Co	4c	3.06	.
4	N	4c	18	Co	4c	3.44	.
4	N	4c	19	Co	4c	3.46	.
4	N	4c	20	Co	4c	1.83	.
5	Co	2a	6	Co	2a	4.87	.
5	Co	2a	7	Co	4c	4.16	.
5	Co	2a	8	Co	4c	4.16	.
5	Co	2a	9	Co	4c	2.43	.
5	Co	2a	10	Co	4c	2.43	.
5	Co	2a	11	Co	2b	2.53	.
5	Co	2a	12	Co	2b	4.87	.
5	Co	2a	13	Co	4c	3.53	.
5	Co	2a	14	Co	4c	3.53	.
5	Co	2a	15	Co	4c	2.55	.
5	Co	2a	16	Co	4c	2.55	.
5	Co	2a	17	Co	4c	2.58	.
5	Co	2a	18	Co	4c	2.58	.
5	Co	2a	19	Co	4c	2.49	.
5	Co	2a	20	Co	4c	2.49	.
6	Co	2a	7	Co	4c	2.43	.
6	Co	2a	8	Co	4c	2.43	.
6	Co	2a	9	Co	4c	4.16	.
6	Co	2a	10	Co	4c	4.16	.
6	Co	2a	11	Co	2b	4.87	.
6	Co	2a	12	Co	2b	2.53	.
6	Co	2a	13	Co	4c	2.55	.
6	Co	2a	14	Co	4c	2.55	.
6	Co	2a	15	Co	4c	3.53	.
6	Co	2a	16	Co	4c	3.53	.
6	Co	2a	17	Co	4c	2.49	.
6	Co	2a	18	Co	4c	2.49	.
6	Co	2a	19	Co	4c	2.58	.
6	Co	2a	20	Co	4c	2.58	.
7	Co	4c	8	Co	4c	2.47	.
7	Co	4c	9	Co	4c	4.87	.
7	Co	4c	10	Co	4c	4.85	.
7	Co	4c	11	Co	2b	4.19	.
7	Co	4c	12	Co	2b	2.43	.
7	Co	4c	13	Co	4c	3.53	.
7	Co	4c	14	Co	4c	2.57	.
7	Co	4c	15	Co	4c	2.59	.
7	Co	4c	16	Co	4c	2.49	.
7	Co	4c	17	Co	4c	2.47	.
7	Co	4c	18	Co	4c	3.49	.
7	Co	4c	19	Co	4c	2.60	.
7	Co	4c	20	Co	4c	2.54	.
8	Co	4c	9	Co	4c	4.85	.
8	Co	4c	10	Co	4c	4.87	.
8	Co	4c	11	Co	2b	4.19	.
8	Co	4c	12	Co	2b	2.43	.
8	Co	4c	13	Co	4c	2.57	.
8	Co	4c	14	Co	4c	3.53	.
8	Co	4c	15	Co	4c	2.49	.
8	Co	4c	16	Co	4c	2.59	.
8	Co	4c	17	Co	4c	3.49	.
8	Co	4c	18	Co	4c	2.47	.
8	Co	4c	19	Co	4c	2.54	.
8	Co	4c	20	Co	4c	2.60	.
9	Co	4c	10	Co	4c	2.47	.
9	Co	4c	11	Co	2b	2.43	.
9	Co	4c	12	Co	2b	4.19	.
9	Co	4c	13	Co	4c	2.59	.
9	Co	4c	14	Co	4c	2.49	.
9	Co	4c	15	Co	4c	3.53	.
9	Co	4c	16	Co	4c	2.57	.
9	Co	4c	17	Co	4c	2.60	.
9	Co	4c	18	Co	4c	2.54	.
9	Co	4c	19	Co	4c	2.47	.
9	Co	4c	20	Co	4c	3.49	.
10	Co	4c	11	Co	2b	2.43	.
10	Co	4c	12	Co	2b	4.19	.
10	Co	4c	13	Co	4c	2.49	.
10	Co	4c	14	Co	4c	2.59	.
10	Co	4c	15	Co	4c	2.57	.
10	Co	4c	16	Co	4c	3.53	.
10	Co	4c	17	Co	4c	2.54	.
10	Co	4c	18	Co	4c	2.60	.
10	Co	4c	19	Co	4c	3.49	.
10	Co	4c	20	Co	4c	2.47	.
11	Co	2b	12	Co	2b	4.87	.
11	Co	2b	13	Co	4c	2.56	.
11	Co	2b	14	Co	4c	2.56	.
11	Co	2b	15	Co	4c	2.58	.
11	Co	2b	16	Co	4c	2.58	.
11	Co	2b	17	Co	4c	3.60	.
11	Co	2b	18	Co	4c	3.60	.
11	Co	2b	19	Co	4c	2.54	.
11	Co	2b	20	Co	4c	2.54	.
12	Co	2b	13	Co	4c	2.58	.
12	Co	2b	14	Co	4c	2.58	.
12	Co	2b	15	Co	4c	2.56	.
12	Co	2b	16	Co	4c	2.56	.
12	Co	2b	17	Co	4c	2.54	.
12	Co	2b	18	Co	4c	2.54	.
12	Co	2b	19	Co	4c	3.60	.
12	Co	2b	20	Co	4c	3.60	.
13	Co	4c	14	Co	4c	4.09	.
13	Co	4c	15	Co	4c	4.87	.
13	Co	4c	16	Co	4c	2.59	.
13	Co	4c	17	Co	4c	2.42	.
13	Co	4c	18	Co	4c	4.20	.
13	Co	4c	19	Co	4c	4.85	.
13	Co	4c	20	Co	4c	2.50	.
14	Co	4c	15	Co	4c	2.59	.
14	Co	4c	16	Co	4c	4.87	.
14	Co	4c	17	Co	4c	4.20	.
14	Co	4c	18	Co	4c	2.42	.
14	Co	4c	19	Co	4c	2.50	.
14	Co	4c	20	Co	4c	4.85	.
15	Co	4c	16	Co	4c	4.09	.
15	Co	4c	17	Co	4c	4.85	.
15	Co	4c	18	Co	4c	2.50	.
15	Co	4c	19	Co	4c	2.42	.
15	Co	4c	20	Co	4c	4.20	.
16	Co	4c	17	Co	4c	2.50	.
16	Co	4c	18	Co	4c	4.85	.
16	Co	4c	19	Co	4c	4.20	.
16	Co	4c	20	Co	4c	2.42	.
17	Co	4c	18	Co	4c	4.22	.
17	Co	4c	19	Co	4c	4.87	.
17	Co	4c	20	Co	4c	2.48	.
18	Co	4c	19	Co	4c	2.48	.
18	Co	4c	20	Co	4c	4.87	.
19	Co	4c	20	Co	4c	4.22	.

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-249

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)

8.7109

b (Å)

4.3740

c (Å)

5.0550

α (deg.)

90.000

β (deg.)

106.475

γ (deg.)

90.000

Volume (Å3)

184.695

Density (g/cm3)

8.981

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

106.5 meV/atom

Formation energy above hull

106.5 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

16.20 μB/cell

Averaged magnetic moment

0.81 μB/atom

Magnetic polarization, Js = μ0Ms

1.02 T (= 811.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.22 MJ/m3 (= 0.25 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.05 MJ/m3 (= -0.06 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.27 MJ/m3 (= -0.30 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.51

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

16.20 μ_B/cell

0.81 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.02 T (= 811.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.22 MJ/m³ (= 0.25 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.05 MJ/m³ (= -0.06 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.27 MJ/m³ (= -0.30 meV/cell)