NovoMag Database

Material:

VCo₂N₃

ID:

MMD-1908

Explore database:

Compounds with the same formula: VCo₂N₃ (1 entry found)

Compounds with the same elements: V-Co-N (5 entries found)

Space group:

Crystal system	orthorhombic
Space group number	36
Hermann-Mauguin	Cmc2_1
Hall	C 2c -2
Point group	mm2

Structure data:

Normalized formula	VCo₂N₃
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	4
Structure search	MP

Lattice parameters:

a (Å)	9.0293
b (Å)	5.2147
c (Å)	5.1136
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	240.775
Density (g/cm³)	5.816

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-199.0 meV/atom
Formation energy above hull

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: VCo₂N₃	1 entry found
Compounds with the same elements: V-Co-N	5 entries found
Binary compounds in V-Co system	7 entries found
Binary compounds in V-N system	No entries found
Binary compounds in Co-N system	183 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.02 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

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	V	4a	0.677960	0.500000	0.050048	0.00	.	.
2	V	4a	0.322040	0.500000	0.550048	0.00	.	.
3	V	4a	0.177960	0.000000	0.050048	0.00	.	.
4	V	4a	0.822040	0.000000	0.550048	0.00	.	.
5	Co	8b	0.826465	0.657663	0.513100	0.00	.	.
6	Co	8b	0.826465	0.342337	0.513100	0.00	.	.
7	Co	8b	0.173535	0.342337	0.013100	0.00	.	.
8	Co	8b	0.173535	0.657663	0.013100	0.00	.	.
9	Co	8b	0.326465	0.157663	0.513100	0.00	.	.
10	Co	8b	0.326465	0.842337	0.513100	0.00	.	.
11	Co	8b	0.673535	0.842337	0.013100	0.00	.	.
12	Co	8b	0.673535	0.157663	0.013100	0.00	.	.
13	N	8b	0.841929	0.676281	0.149730	0.00	.	.
14	N	8b	0.841929	0.323719	0.149730	0.00	.	.
15	N	8b	0.158071	0.323719	0.649730	0.00	.	.
16	N	8b	0.158071	0.676281	0.649730	0.00	.	.
17	N	8b	0.662482	0.500000	0.679911	0.00	.	.
18	N	8b	0.337518	0.500000	0.179911	0.00	.	.
19	N	8b	0.341929	0.176281	0.149730	-0.00	.	.
20	N	8b	0.341929	0.823719	0.149730	-0.00	.	.
21	N	4a	0.658071	0.823719	0.649730	-0.00	.	.
22	N	4a	0.658071	0.176281	0.649730	-0.00	.	.
23	N	4a	0.162482	0.000000	0.679911	-0.00	.	.
24	N	4a	0.837518	0.000000	0.179911	-0.00	.	.

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	V	4a	2	V	4a	4.11	.
1	V	4a	3	V	4a	5.21	.
1	V	4a	4	V	4a	3.88	.
1	V	4a	5	Co	8b	2.84	.
1	V	4a	6	Co	8b	2.84	.
1	V	4a	7	Co	8b	4.55	.
1	V	4a	8	Co	8b	4.55	.
1	V	4a	9	Co	8b	4.34	.
1	V	4a	10	Co	8b	4.34	.
1	V	4a	11	Co	8b	1.80	.
1	V	4a	12	Co	8b	1.80	.
1	V	4a	13	N	8b	1.82	.
1	V	4a	14	N	8b	1.82	.
1	V	4a	15	N	8b	4.88	.
1	V	4a	16	N	8b	4.88	.
1	V	4a	17	N	8b	1.90	.
1	V	4a	18	N	8b	3.14	.
1	V	4a	19	N	8b	3.51	.
1	V	4a	20	N	8b	3.51	.
1	V	4a	21	N	4a	2.66	.
1	V	4a	22	N	4a	2.66	.
1	V	4a	23	N	4a	5.43	.
1	V	4a	24	N	4a	3.05	.
2	V	4a	3	V	4a	3.88	.
2	V	4a	4	V	4a	5.21	.
2	V	4a	5	Co	8b	4.55	.
2	V	4a	6	Co	8b	4.55	.
2	V	4a	7	Co	8b	2.84	.
2	V	4a	8	Co	8b	2.84	.
2	V	4a	9	Co	8b	1.80	.
2	V	4a	10	Co	8b	1.80	.
2	V	4a	11	Co	8b	4.34	.
2	V	4a	12	Co	8b	4.34	.
2	V	4a	13	N	8b	4.88	.
2	V	4a	14	N	8b	4.88	.
2	V	4a	15	N	8b	1.82	.
2	V	4a	16	N	8b	1.82	.
2	V	4a	17	N	8b	3.14	.
2	V	4a	18	N	8b	1.90	.
2	V	4a	19	N	8b	2.66	.
2	V	4a	20	N	8b	2.66	.
2	V	4a	21	N	4a	3.51	.
2	V	4a	22	N	4a	3.51	.
2	V	4a	23	N	4a	3.05	.
2	V	4a	24	N	4a	5.43	.
3	V	4a	4	V	4a	4.11	.
3	V	4a	5	Co	8b	4.34	.
3	V	4a	6	Co	8b	4.34	.
3	V	4a	7	Co	8b	1.80	.
3	V	4a	8	Co	8b	1.80	.
3	V	4a	9	Co	8b	2.84	.
3	V	4a	10	Co	8b	2.84	.
3	V	4a	11	Co	8b	4.55	.
3	V	4a	12	Co	8b	4.55	.
3	V	4a	13	N	8b	3.51	.
3	V	4a	14	N	8b	3.51	.
3	V	4a	15	N	8b	2.66	.
3	V	4a	16	N	8b	2.66	.
3	V	4a	17	N	8b	5.43	.
3	V	4a	18	N	8b	3.05	.
3	V	4a	19	N	8b	1.82	.
3	V	4a	20	N	8b	1.82	.
3	V	4a	21	N	4a	4.88	.
3	V	4a	22	N	4a	4.88	.
3	V	4a	23	N	4a	1.90	.
3	V	4a	24	N	4a	3.14	.
4	V	4a	5	Co	8b	1.80	.
4	V	4a	6	Co	8b	1.80	.
4	V	4a	7	Co	8b	4.34	.
4	V	4a	8	Co	8b	4.34	.
4	V	4a	9	Co	8b	4.55	.
4	V	4a	10	Co	8b	4.55	.
4	V	4a	11	Co	8b	2.84	.
4	V	4a	12	Co	8b	2.84	.
4	V	4a	13	N	8b	2.66	.
4	V	4a	14	N	8b	2.66	.
4	V	4a	15	N	8b	3.51	.
4	V	4a	16	N	8b	3.51	.
4	V	4a	17	N	8b	3.05	.
4	V	4a	18	N	8b	5.43	.
4	V	4a	19	N	8b	4.88	.
4	V	4a	20	N	8b	4.88	.
4	V	4a	21	N	4a	1.82	.
4	V	4a	22	N	4a	1.82	.
4	V	4a	23	N	4a	3.14	.
4	V	4a	24	N	4a	1.90	.
5	Co	8b	6	Co	8b	1.64	.
5	Co	8b	7	Co	8b	4.37	.
5	Co	8b	8	Co	8b	4.04	.
5	Co	8b	9	Co	8b	5.21	.
5	Co	8b	10	Co	8b	4.62	.
5	Co	8b	11	Co	8b	3.06	.
5	Co	8b	12	Co	8b	3.90	.
5	Co	8b	13	N	8b	1.87	.
5	Co	8b	14	N	8b	2.55	.
5	Co	8b	15	N	8b	3.53	.
5	Co	8b	16	N	8b	3.08	.
5	Co	8b	17	N	8b	1.90	.
5	Co	8b	18	N	8b	4.80	.
5	Co	8b	19	N	8b	5.38	.
5	Co	8b	20	N	8b	4.83	.
5	Co	8b	21	N	4a	1.88	.
5	Co	8b	22	N	4a	3.02	.
5	Co	8b	23	N	4a	3.62	.
5	Co	8b	24	N	4a	2.47	.
6	Co	8b	7	Co	8b	4.04	.
6	Co	8b	8	Co	8b	4.37	.
6	Co	8b	9	Co	8b	4.62	.
6	Co	8b	10	Co	8b	5.21	.
6	Co	8b	11	Co	8b	3.90	.
6	Co	8b	12	Co	8b	3.06	.
6	Co	8b	13	N	8b	2.55	.
6	Co	8b	14	N	8b	1.87	.
6	Co	8b	15	N	8b	3.08	.
6	Co	8b	16	N	8b	3.53	.
6	Co	8b	17	N	8b	1.90	.
6	Co	8b	18	N	8b	4.80	.
6	Co	8b	19	N	8b	4.83	.
6	Co	8b	20	N	8b	5.38	.
6	Co	8b	21	N	4a	3.02	.
6	Co	8b	22	N	4a	1.88	.
6	Co	8b	23	N	4a	3.62	.
6	Co	8b	24	N	4a	2.47	.
7	Co	8b	8	Co	8b	1.64	.
7	Co	8b	9	Co	8b	3.06	.
7	Co	8b	10	Co	8b	3.90	.
7	Co	8b	11	Co	8b	5.21	.
7	Co	8b	12	Co	8b	4.62	.
7	Co	8b	13	N	8b	3.53	.
7	Co	8b	14	N	8b	3.08	.
7	Co	8b	15	N	8b	1.87	.
7	Co	8b	16	N	8b	2.55	.
7	Co	8b	17	N	8b	4.80	.
7	Co	8b	18	N	8b	1.90	.
7	Co	8b	19	N	8b	1.88	.
7	Co	8b	20	N	8b	3.02	.
7	Co	8b	21	N	4a	5.38	.
7	Co	8b	22	N	4a	4.83	.
7	Co	8b	23	N	4a	2.47	.
7	Co	8b	24	N	4a	3.62	.
8	Co	8b	9	Co	8b	3.90	.
8	Co	8b	10	Co	8b	3.06	.
8	Co	8b	11	Co	8b	4.62	.
8	Co	8b	12	Co	8b	5.21	.
8	Co	8b	13	N	8b	3.08	.
8	Co	8b	14	N	8b	3.53	.
8	Co	8b	15	N	8b	2.55	.
8	Co	8b	16	N	8b	1.87	.
8	Co	8b	17	N	8b	4.80	.
8	Co	8b	18	N	8b	1.90	.
8	Co	8b	19	N	8b	3.02	.
8	Co	8b	20	N	8b	1.88	.
8	Co	8b	21	N	4a	4.83	.
8	Co	8b	22	N	4a	5.38	.
8	Co	8b	23	N	4a	2.47	.
8	Co	8b	24	N	4a	3.62	.
9	Co	8b	10	Co	8b	1.64	.
9	Co	8b	11	Co	8b	4.37	.
9	Co	8b	12	Co	8b	4.04	.
9	Co	8b	13	N	8b	5.38	.
9	Co	8b	14	N	8b	4.83	.
9	Co	8b	15	N	8b	1.88	.
9	Co	8b	16	N	8b	3.02	.
9	Co	8b	17	N	8b	3.62	.
9	Co	8b	18	N	8b	2.47	.
9	Co	8b	19	N	8b	1.87	.
9	Co	8b	20	N	8b	2.55	.
9	Co	8b	21	N	4a	3.53	.
9	Co	8b	22	N	4a	3.08	.
9	Co	8b	23	N	4a	1.90	.
9	Co	8b	24	N	4a	4.80	.
10	Co	8b	11	Co	8b	4.04	.
10	Co	8b	12	Co	8b	4.37	.
10	Co	8b	13	N	8b	4.83	.
10	Co	8b	14	N	8b	5.38	.
10	Co	8b	15	N	8b	3.02	.
10	Co	8b	16	N	8b	1.88	.
10	Co	8b	17	N	8b	3.62	.
10	Co	8b	18	N	8b	2.47	.
10	Co	8b	19	N	8b	2.55	.
10	Co	8b	20	N	8b	1.87	.
10	Co	8b	21	N	4a	3.08	.
10	Co	8b	22	N	4a	3.53	.
10	Co	8b	23	N	4a	1.90	.
10	Co	8b	24	N	4a	4.80	.
11	Co	8b	12	Co	8b	1.64	.
11	Co	8b	13	N	8b	1.88	.
11	Co	8b	14	N	8b	3.02	.
11	Co	8b	15	N	8b	5.38	.
11	Co	8b	16	N	8b	4.83	.
11	Co	8b	17	N	8b	2.47	.
11	Co	8b	18	N	8b	3.62	.
11	Co	8b	19	N	8b	3.53	.
11	Co	8b	20	N	8b	3.08	.
11	Co	8b	21	N	4a	1.87	.
11	Co	8b	22	N	4a	2.55	.
11	Co	8b	23	N	4a	4.80	.
11	Co	8b	24	N	4a	1.90	.
12	Co	8b	13	N	8b	3.02	.
12	Co	8b	14	N	8b	1.88	.
12	Co	8b	15	N	8b	4.83	.
12	Co	8b	16	N	8b	5.38	.
12	Co	8b	17	N	8b	2.47	.
12	Co	8b	18	N	8b	3.62	.
12	Co	8b	19	N	8b	3.08	.
12	Co	8b	20	N	8b	3.53	.
12	Co	8b	21	N	4a	2.55	.
12	Co	8b	22	N	4a	1.87	.
12	Co	8b	23	N	4a	4.80	.
12	Co	8b	24	N	4a	1.90	.
13	N	8b	14	N	8b	1.84	.
13	N	8b	15	N	8b	4.25	.
13	N	8b	16	N	8b	3.83	.
13	N	8b	17	N	8b	3.04	.
13	N	8b	18	N	8b	4.57	.
13	N	8b	19	N	8b	5.21	.
13	N	8b	20	N	8b	4.58	.
13	N	8b	21	N	4a	3.14	.
13	N	8b	22	N	4a	4.01	.
13	N	8b	23	N	4a	4.12	.
13	N	8b	24	N	4a	1.70	.
14	N	8b	15	N	8b	3.83	.
14	N	8b	16	N	8b	4.25	.
14	N	8b	17	N	8b	3.04	.
14	N	8b	18	N	8b	4.57	.
14	N	8b	19	N	8b	4.58	.
14	N	8b	20	N	8b	5.21	.
14	N	8b	21	N	4a	4.01	.
14	N	8b	22	N	4a	3.14	.
14	N	8b	23	N	4a	4.12	.
14	N	8b	24	N	4a	1.70	.
15	N	8b	16	N	8b	1.84	.
15	N	8b	17	N	8b	4.57	.
15	N	8b	18	N	8b	3.04	.
15	N	8b	19	N	8b	3.14	.
15	N	8b	20	N	8b	4.01	.
15	N	8b	21	N	4a	5.21	.
15	N	8b	22	N	4a	4.58	.
15	N	8b	23	N	4a	1.70	.
15	N	8b	24	N	4a	4.12	.
16	N	8b	17	N	8b	4.57	.
16	N	8b	18	N	8b	3.04	.
16	N	8b	19	N	8b	4.01	.
16	N	8b	20	N	8b	3.14	.
16	N	8b	21	N	4a	4.58	.
16	N	8b	22	N	4a	5.21	.
16	N	8b	23	N	4a	1.70	.
16	N	8b	24	N	4a	4.12	.
17	N	8b	18	N	8b	3.89	.
17	N	8b	19	N	8b	4.12	.
17	N	8b	20	N	8b	4.12	.
17	N	8b	21	N	4a	1.70	.
17	N	8b	22	N	4a	1.70	.
17	N	8b	23	N	4a	5.21	.
17	N	8b	24	N	4a	3.98	.
18	N	8b	19	N	8b	1.70	.
18	N	8b	20	N	8b	1.70	.
18	N	8b	21	N	4a	4.12	.
18	N	8b	22	N	4a	4.12	.
18	N	8b	23	N	4a	3.98	.
18	N	8b	24	N	4a	5.21	.
19	N	8b	20	N	8b	1.84	.
19	N	8b	21	N	4a	4.25	.
19	N	8b	22	N	4a	3.83	.
19	N	8b	23	N	4a	3.04	.
19	N	8b	24	N	4a	4.57	.
20	N	8b	21	N	4a	3.83	.
20	N	8b	22	N	4a	4.25	.
20	N	8b	23	N	4a	3.04	.
20	N	8b	24	N	4a	4.57	.
21	N	4a	22	N	4a	1.84	.
21	N	4a	23	N	4a	4.57	.
21	N	4a	24	N	4a	3.04	.
22	N	4a	23	N	4a	4.57	.
22	N	4a	24	N	4a	3.04	.
23	N	4a	24	N	4a	3.89	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

VCo2N3

ID:

MMD-1908

Explore database:

Compounds with the same formula: VCo2N3 (1 entry found)

Compounds with the same elements: V-Co-N (5 entries found)

Space group:

Crystal system

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

VCo2N3

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

4

Structure search

MP

Lattice parameters:

a (Å)

9.0293

b (Å)

5.2147

c (Å)

5.1136

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

240.775

Density (g/cm3)

5.816

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-199.0 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: VCo2N3

1 entry found

Compounds with the same elements: V-Co-N

5 entries found

Binary compounds in V-Co system

7 entries found

Binary compounds in V-N system

No entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

VCo₂N₃

Compounds with the same formula: VCo₂N₃ (1 entry found)

VCo₂N₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: VCo₂N₃

0.02 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)

Curie temperature, T_C