NovoMag Database

Material:

Co₅N

ID:

MMD-131

Explore database:

Compounds with the same formula: Co₅N (30 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	Co₅N
The number of formula units per unit cell	4
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	6
Structure search	AGA search

Lattice parameters:

a (Å)	3.6664
b (Å)	17.9936
c (Å)	3.7183
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	245.305
Density (g/cm³)	8.358

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	79.5 meV/atom
Formation energy above hull	79.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co₅N	30 entries found
Compounds with the same elements: Co-N	183 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	28.15 μ_B/cell
Averaged magnetic moment	1.17 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.34 T (= 1066.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.04 MJ/m³ (= 0.07 meV/cell)
Magnetic anisotropy constant, K^b-c	0.62 MJ/m³ (= 0.95 meV/cell)
Magnetic anisotropy constant, K^b-a	0.57 MJ/m³ (= 0.88 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.18

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	0.945330	0.250000	0.04	.	.
2	N	4c	0.000000	0.054670	0.750000	0.04	.	.
3	N	4c	0.500000	0.445330	0.250000	0.04	.	.
4	N	4c	0.500000	0.554670	0.750000	0.04	.	.
5	Co	4c	0.000000	0.442750	0.250000	1.06	.	.
6	Co	4c	0.000000	0.557250	0.750000	1.06	.	.
7	Co	4c	0.500000	0.942750	0.250000	1.06	.	.
8	Co	4c	0.500000	0.057250	0.750000	1.06	.	.
9	Co	4c	0.000000	0.840720	0.250000	1.43	.	.
10	Co	4c	0.000000	0.159280	0.750000	1.43	.	.
11	Co	4c	0.500000	0.340720	0.250000	1.43	.	.
12	Co	4c	0.500000	0.659280	0.750000	1.43	.	.
13	Co	4c	0.000000	0.250170	0.250000	1.66	.	.
14	Co	4c	0.000000	0.749830	0.750000	1.66	.	.
15	Co	4c	0.500000	0.750170	0.250000	1.66	.	.
16	Co	4c	0.500000	0.249830	0.750000	1.66	.	.
17	Co	4c	0.000000	0.659510	0.250000	1.77	.	.
18	Co	4c	0.000000	0.340490	0.750000	1.77	.	.
19	Co	4c	0.500000	0.159510	0.250000	1.77	.	.
20	Co	4c	0.500000	0.840490	0.750000	1.77	.	.
21	Co	4c	0.000000	0.060450	0.250000	0.92	.	.
22	Co	4c	0.000000	0.939550	0.750000	0.92	.	.
23	Co	4c	0.500000	0.560450	0.250000	0.92	.	.
24	Co	4c	0.500000	0.439550	0.750000	0.92	.	.

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	2.71	.
1	N	4c	3	N	4c	9.18	.
1	N	4c	4	N	4c	7.50	.
1	N	4c	5	Co	4c	8.95	.
1	N	4c	6	Co	4c	7.23	.
1	N	4c	7	Co	4c	1.83	.
1	N	4c	8	Co	4c	3.30	.
1	N	4c	9	Co	4c	1.88	.
1	N	4c	10	Co	4c	4.28	.
1	N	4c	11	Co	4c	7.35	.
1	N	4c	12	Co	4c	5.77	.
1	N	4c	13	Co	4c	5.49	.
1	N	4c	14	Co	4c	3.98	.
1	N	4c	15	Co	4c	3.96	.
1	N	4c	16	Co	4c	6.07	.
1	N	4c	17	Co	4c	5.14	.
1	N	4c	18	Co	4c	7.35	.
1	N	4c	19	Co	4c	4.27	.
1	N	4c	20	Co	4c	3.22	.
1	N	4c	21	Co	4c	2.07	.
1	N	4c	22	Co	4c	1.86	.
1	N	4c	23	Co	4c	7.16	.
1	N	4c	24	Co	4c	9.27	.
2	N	4c	3	N	4c	7.50	.
2	N	4c	4	N	4c	9.18	.
2	N	4c	5	Co	4c	7.23	.
2	N	4c	6	Co	4c	8.95	.
2	N	4c	7	Co	4c	3.30	.
2	N	4c	8	Co	4c	1.83	.
2	N	4c	9	Co	4c	4.28	.
2	N	4c	10	Co	4c	1.88	.
2	N	4c	11	Co	4c	5.77	.
2	N	4c	12	Co	4c	7.35	.
2	N	4c	13	Co	4c	3.98	.
2	N	4c	14	Co	4c	5.49	.
2	N	4c	15	Co	4c	6.07	.
2	N	4c	16	Co	4c	3.96	.
2	N	4c	17	Co	4c	7.35	.
2	N	4c	18	Co	4c	5.14	.
2	N	4c	19	Co	4c	3.22	.
2	N	4c	20	Co	4c	4.27	.
2	N	4c	21	Co	4c	1.86	.
2	N	4c	22	Co	4c	2.07	.
2	N	4c	23	Co	4c	9.27	.
2	N	4c	24	Co	4c	7.16	.
3	N	4c	4	N	4c	2.71	.
3	N	4c	5	Co	4c	1.83	.
3	N	4c	6	Co	4c	3.30	.
3	N	4c	7	Co	4c	8.95	.
3	N	4c	8	Co	4c	7.23	.
3	N	4c	9	Co	4c	7.35	.
3	N	4c	10	Co	4c	5.77	.
3	N	4c	11	Co	4c	1.88	.
3	N	4c	12	Co	4c	4.28	.
3	N	4c	13	Co	4c	3.96	.
3	N	4c	14	Co	4c	6.07	.
3	N	4c	15	Co	4c	5.49	.
3	N	4c	16	Co	4c	3.98	.
3	N	4c	17	Co	4c	4.27	.
3	N	4c	18	Co	4c	3.22	.
3	N	4c	19	Co	4c	5.14	.
3	N	4c	20	Co	4c	7.35	.
3	N	4c	21	Co	4c	7.16	.
3	N	4c	22	Co	4c	9.27	.
3	N	4c	23	Co	4c	2.07	.
3	N	4c	24	Co	4c	1.86	.
4	N	4c	5	Co	4c	3.30	.
4	N	4c	6	Co	4c	1.83	.
4	N	4c	7	Co	4c	7.23	.
4	N	4c	8	Co	4c	8.95	.
4	N	4c	9	Co	4c	5.77	.
4	N	4c	10	Co	4c	7.35	.
4	N	4c	11	Co	4c	4.28	.
4	N	4c	12	Co	4c	1.88	.
4	N	4c	13	Co	4c	6.07	.
4	N	4c	14	Co	4c	3.96	.
4	N	4c	15	Co	4c	3.98	.
4	N	4c	16	Co	4c	5.49	.
4	N	4c	17	Co	4c	3.22	.
4	N	4c	18	Co	4c	4.27	.
4	N	4c	19	Co	4c	7.35	.
4	N	4c	20	Co	4c	5.14	.
4	N	4c	21	Co	4c	9.27	.
4	N	4c	22	Co	4c	7.16	.
4	N	4c	23	Co	4c	1.86	.
4	N	4c	24	Co	4c	2.07	.
5	Co	4c	6	Co	4c	2.78	.
5	Co	4c	7	Co	4c	9.18	.
5	Co	4c	8	Co	4c	7.41	.
5	Co	4c	9	Co	4c	7.16	.
5	Co	4c	10	Co	4c	5.43	.
5	Co	4c	11	Co	4c	2.59	.
5	Co	4c	12	Co	4c	4.69	.
5	Co	4c	13	Co	4c	3.47	.
5	Co	4c	14	Co	4c	5.83	.
5	Co	4c	15	Co	4c	5.83	.
5	Co	4c	16	Co	4c	4.34	.
5	Co	4c	17	Co	4c	3.90	.
5	Co	4c	18	Co	4c	2.62	.
5	Co	4c	19	Co	4c	5.42	.
5	Co	4c	20	Co	4c	7.62	.
5	Co	4c	21	Co	4c	6.88	.
5	Co	4c	22	Co	4c	9.13	.
5	Co	4c	23	Co	4c	2.80	.
5	Co	4c	24	Co	4c	2.61	.
6	Co	4c	7	Co	4c	7.41	.
6	Co	4c	8	Co	4c	9.18	.
6	Co	4c	9	Co	4c	5.43	.
6	Co	4c	10	Co	4c	7.16	.
6	Co	4c	11	Co	4c	4.69	.
6	Co	4c	12	Co	4c	2.59	.
6	Co	4c	13	Co	4c	5.83	.
6	Co	4c	14	Co	4c	3.47	.
6	Co	4c	15	Co	4c	4.34	.
6	Co	4c	16	Co	4c	5.83	.
6	Co	4c	17	Co	4c	2.62	.
6	Co	4c	18	Co	4c	3.90	.
6	Co	4c	19	Co	4c	7.62	.
6	Co	4c	20	Co	4c	5.42	.
6	Co	4c	21	Co	4c	9.13	.
6	Co	4c	22	Co	4c	6.88	.
6	Co	4c	23	Co	4c	2.61	.
6	Co	4c	24	Co	4c	2.80	.
7	Co	4c	8	Co	4c	2.78	.
7	Co	4c	9	Co	4c	2.59	.
7	Co	4c	10	Co	4c	4.69	.
7	Co	4c	11	Co	4c	7.16	.
7	Co	4c	12	Co	4c	5.43	.
7	Co	4c	13	Co	4c	5.83	.
7	Co	4c	14	Co	4c	4.34	.
7	Co	4c	15	Co	4c	3.47	.
7	Co	4c	16	Co	4c	5.83	.
7	Co	4c	17	Co	4c	5.42	.
7	Co	4c	18	Co	4c	7.62	.
7	Co	4c	19	Co	4c	3.90	.
7	Co	4c	20	Co	4c	2.62	.
7	Co	4c	21	Co	4c	2.80	.
7	Co	4c	22	Co	4c	2.61	.
7	Co	4c	23	Co	4c	6.88	.
7	Co	4c	24	Co	4c	9.13	.
8	Co	4c	9	Co	4c	4.69	.
8	Co	4c	10	Co	4c	2.59	.
8	Co	4c	11	Co	4c	5.43	.
8	Co	4c	12	Co	4c	7.16	.
8	Co	4c	13	Co	4c	4.34	.
8	Co	4c	14	Co	4c	5.83	.
8	Co	4c	15	Co	4c	5.83	.
8	Co	4c	16	Co	4c	3.47	.
8	Co	4c	17	Co	4c	7.62	.
8	Co	4c	18	Co	4c	5.42	.
8	Co	4c	19	Co	4c	2.62	.
8	Co	4c	20	Co	4c	3.90	.
8	Co	4c	21	Co	4c	2.61	.
8	Co	4c	22	Co	4c	2.80	.
8	Co	4c	23	Co	4c	9.13	.
8	Co	4c	24	Co	4c	6.88	.
9	Co	4c	10	Co	4c	6.03	.
9	Co	4c	11	Co	4c	9.18	.
9	Co	4c	12	Co	4c	4.18	.
9	Co	4c	13	Co	4c	7.37	.
9	Co	4c	14	Co	4c	2.48	.
9	Co	4c	15	Co	4c	2.45	.
9	Co	4c	16	Co	4c	7.81	.
9	Co	4c	17	Co	4c	3.26	.
9	Co	4c	18	Co	4c	9.18	.
9	Co	4c	19	Co	4c	6.02	.
9	Co	4c	20	Co	4c	2.61	.
9	Co	4c	21	Co	4c	3.95	.
9	Co	4c	22	Co	4c	2.57	.
9	Co	4c	23	Co	4c	5.37	.
9	Co	4c	24	Co	4c	7.68	.
10	Co	4c	11	Co	4c	4.18	.
10	Co	4c	12	Co	4c	9.18	.
10	Co	4c	13	Co	4c	2.48	.
10	Co	4c	14	Co	4c	7.37	.
10	Co	4c	15	Co	4c	7.81	.
10	Co	4c	16	Co	4c	2.45	.
10	Co	4c	17	Co	4c	9.18	.
10	Co	4c	18	Co	4c	3.26	.
10	Co	4c	19	Co	4c	2.61	.
10	Co	4c	20	Co	4c	6.02	.
10	Co	4c	21	Co	4c	2.57	.
10	Co	4c	22	Co	4c	3.95	.
10	Co	4c	23	Co	4c	7.68	.
10	Co	4c	24	Co	4c	5.37	.
11	Co	4c	12	Co	4c	6.03	.
11	Co	4c	13	Co	4c	2.45	.
11	Co	4c	14	Co	4c	7.81	.
11	Co	4c	15	Co	4c	7.37	.
11	Co	4c	16	Co	4c	2.48	.
11	Co	4c	17	Co	4c	6.02	.
11	Co	4c	18	Co	4c	2.61	.
11	Co	4c	19	Co	4c	3.26	.
11	Co	4c	20	Co	4c	9.18	.
11	Co	4c	21	Co	4c	5.37	.
11	Co	4c	22	Co	4c	7.68	.
11	Co	4c	23	Co	4c	3.95	.
11	Co	4c	24	Co	4c	2.57	.
12	Co	4c	13	Co	4c	7.81	.
12	Co	4c	14	Co	4c	2.45	.
12	Co	4c	15	Co	4c	2.48	.
12	Co	4c	16	Co	4c	7.37	.
12	Co	4c	17	Co	4c	2.61	.
12	Co	4c	18	Co	4c	6.02	.
12	Co	4c	19	Co	4c	9.18	.
12	Co	4c	20	Co	4c	3.26	.
12	Co	4c	21	Co	4c	7.68	.
12	Co	4c	22	Co	4c	5.37	.
12	Co	4c	23	Co	4c	2.57	.
12	Co	4c	24	Co	4c	3.95	.
13	Co	4c	14	Co	4c	9.18	.
13	Co	4c	15	Co	4c	9.18	.
13	Co	4c	16	Co	4c	2.61	.
13	Co	4c	17	Co	4c	7.37	.
13	Co	4c	18	Co	4c	2.47	.
13	Co	4c	19	Co	4c	2.45	.
13	Co	4c	20	Co	4c	7.82	.
13	Co	4c	21	Co	4c	3.41	.
13	Co	4c	22	Co	4c	5.89	.
13	Co	4c	23	Co	4c	5.88	.
13	Co	4c	24	Co	4c	4.29	.
14	Co	4c	15	Co	4c	2.61	.
14	Co	4c	16	Co	4c	9.18	.
14	Co	4c	17	Co	4c	2.47	.
14	Co	4c	18	Co	4c	7.37	.
14	Co	4c	19	Co	4c	7.82	.
14	Co	4c	20	Co	4c	2.45	.
14	Co	4c	21	Co	4c	5.89	.
14	Co	4c	22	Co	4c	3.41	.
14	Co	4c	23	Co	4c	4.29	.
14	Co	4c	24	Co	4c	5.88	.
15	Co	4c	16	Co	4c	9.18	.
15	Co	4c	17	Co	4c	2.45	.
15	Co	4c	18	Co	4c	7.82	.
15	Co	4c	19	Co	4c	7.37	.
15	Co	4c	20	Co	4c	2.47	.
15	Co	4c	21	Co	4c	5.88	.
15	Co	4c	22	Co	4c	4.29	.
15	Co	4c	23	Co	4c	3.41	.
15	Co	4c	24	Co	4c	5.89	.
16	Co	4c	17	Co	4c	7.82	.
16	Co	4c	18	Co	4c	2.45	.
16	Co	4c	19	Co	4c	2.47	.
16	Co	4c	20	Co	4c	7.37	.
16	Co	4c	21	Co	4c	4.29	.
16	Co	4c	22	Co	4c	5.88	.
16	Co	4c	23	Co	4c	5.89	.
16	Co	4c	24	Co	4c	3.41	.
17	Co	4c	18	Co	4c	6.03	.
17	Co	4c	19	Co	4c	9.18	.
17	Co	4c	20	Co	4c	4.17	.
17	Co	4c	21	Co	4c	7.21	.
17	Co	4c	22	Co	4c	5.37	.
17	Co	4c	23	Co	4c	2.56	.
17	Co	4c	24	Co	4c	4.74	.
18	Co	4c	19	Co	4c	4.17	.
18	Co	4c	20	Co	4c	9.18	.
18	Co	4c	21	Co	4c	5.37	.
18	Co	4c	22	Co	4c	7.21	.
18	Co	4c	23	Co	4c	4.74	.
18	Co	4c	24	Co	4c	2.56	.
19	Co	4c	20	Co	4c	6.03	.
19	Co	4c	21	Co	4c	2.56	.
19	Co	4c	22	Co	4c	4.74	.
19	Co	4c	23	Co	4c	7.21	.
19	Co	4c	24	Co	4c	5.37	.
20	Co	4c	21	Co	4c	4.74	.
20	Co	4c	22	Co	4c	2.56	.
20	Co	4c	23	Co	4c	5.37	.
20	Co	4c	24	Co	4c	7.21	.
21	Co	4c	22	Co	4c	2.86	.
21	Co	4c	23	Co	4c	9.18	.
21	Co	4c	24	Co	4c	7.30	.
22	Co	4c	23	Co	4c	7.30	.
22	Co	4c	24	Co	4c	9.18	.
23	Co	4c	24	Co	4c	2.86	.

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) = (18, 4, 16) 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:

Co5N

ID:

MMD-131

Explore database:

Compounds with the same formula: Co5N (30 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

Co5N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

3.6664

b (Å)

17.9936

c (Å)

3.7183

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

245.305

Density (g/cm3)

8.358

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

79.5 meV/atom

Formation energy above hull

79.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co5N

30 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

28.15 μB/cell

Averaged magnetic moment

1.17 μB/atom

Magnetic polarization, Js = μ0Ms

1.34 T (= 1066.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.04 MJ/m3 (= 0.07 meV/cell)

Magnetic anisotropy constant, Kb-c

0.62 MJ/m3 (= 0.95 meV/cell)

Magnetic anisotropy constant, Kb-a

0.57 MJ/m3 (= 0.88 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.18

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

Site-resolved magnetic moments:

Co₅N

Compounds with the same formula: Co₅N (30 entries found)

Co₅N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Co₅N

28.15 μ_B/cell

1.17 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.34 T (= 1066.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.04 MJ/m³ (= 0.07 meV/cell)

Magnetic anisotropy constant, K^b-c

0.62 MJ/m³ (= 0.95 meV/cell)

Magnetic anisotropy constant, K^b-a

0.57 MJ/m³ (= 0.88 meV/cell)