NovoMag Database

Material:

Cr₃N₂

ID:

MMD-3579

Explore database:

Compounds with the same formula: Cr₃N₂ (8 entries found)

Compounds with the same elements: Cr-N (85 entries found)

Space group:

Crystal system	orthorhombic
Space group number	60
Hermann-Mauguin	Pbcn
Hall	-P 2n 2ab
Point group	mmm

Structure data:

Normalized formula	Cr₃N₂
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	3
Structure search	MP

Lattice parameters:

a (Å)	7.4167
b (Å)	4.7760
c (Å)	5.1785
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	183.435
Density (g/cm³)	6.663

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-303.8 meV/atom
Formation energy above hull	154.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr₃N₂	8 entries found
Compounds with the same elements: Cr-N	85 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	3.78 μ_B/cell
Averaged magnetic moment	0.19 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.24 T (= 191.0 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	Cr	8d	0.388055	0.602681	0.835477	0.74	.	.
2	Cr	8d	0.111945	0.102681	0.664523	0.74	.	.
3	Cr	8d	0.111945	0.397319	0.335477	0.74	.	.
4	Cr	8d	0.388055	0.897319	0.164523	0.74	.	.
5	Cr	8d	0.611945	0.397319	0.164523	0.74	.	.
6	Cr	8d	0.888055	0.897319	0.335477	0.74	.	.
7	Cr	8d	0.888055	0.602681	0.664523	0.74	.	.
8	Cr	8d	0.611945	0.102681	0.835477	0.74	.	.
9	Cr	4c	0.930826	0.750000	0.000000	-0.66	.	.
10	Cr	4c	0.569174	0.250000	0.500000	-0.66	.	.
11	Cr	4c	0.069174	0.250000	0.000000	-0.66	.	.
12	Cr	4c	0.430826	0.750000	0.500000	-0.66	.	.
13	N	8d	0.251154	0.547002	0.107752	-0.02	.	.
14	N	8d	0.248846	0.047002	0.392248	-0.02	.	.
15	N	8d	0.248846	0.452998	0.607752	-0.02	.	.
16	N	8d	0.251154	0.952998	0.892248	-0.02	.	.
17	N	8d	0.748846	0.452998	0.892248	-0.02	.	.
18	N	8d	0.751154	0.952998	0.607752	-0.02	.	.
19	N	8d	0.751154	0.547002	0.392248	-0.02	.	.
20	N	8d	0.748846	0.047002	0.107752	-0.02	.	.

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	Cr	8d	2	Cr	8d	3.27	.
1	Cr	8d	3	Cr	8d	3.44	.
1	Cr	8d	4	Cr	8d	2.21	.
1	Cr	8d	5	Cr	8d	2.57	.
1	Cr	8d	6	Cr	8d	4.74	.
1	Cr	8d	7	Cr	8d	3.81	.
1	Cr	8d	8	Cr	8d	2.91	.
1	Cr	8d	9	Cr	4c	3.57	.
1	Cr	8d	10	Cr	4c	2.77	.
1	Cr	8d	11	Cr	4c	3.03	.
1	Cr	8d	12	Cr	4c	1.90	.
1	Cr	8d	13	N	8d	1.76	.
1	Cr	8d	14	N	8d	3.29	.
1	Cr	8d	15	N	8d	1.72	.
1	Cr	8d	16	N	8d	1.98	.
1	Cr	8d	17	N	8d	2.79	.
1	Cr	8d	18	N	8d	3.38	.
1	Cr	8d	19	N	8d	3.55	.
1	Cr	8d	20	N	8d	3.69	.
2	Cr	8d	3	Cr	8d	2.21	.
2	Cr	8d	4	Cr	8d	3.44	.
2	Cr	8d	5	Cr	8d	4.74	.
2	Cr	8d	6	Cr	8d	2.57	.
2	Cr	8d	7	Cr	8d	2.91	.
2	Cr	8d	8	Cr	8d	3.81	.
2	Cr	8d	9	Cr	4c	2.77	.
2	Cr	8d	10	Cr	4c	3.57	.
2	Cr	8d	11	Cr	4c	1.90	.
2	Cr	8d	12	Cr	4c	3.03	.
2	Cr	8d	13	N	8d	3.29	.
2	Cr	8d	14	N	8d	1.76	.
2	Cr	8d	15	N	8d	1.98	.
2	Cr	8d	16	N	8d	1.72	.
2	Cr	8d	17	N	8d	3.38	.
2	Cr	8d	18	N	8d	2.79	.
2	Cr	8d	19	N	8d	3.69	.
2	Cr	8d	20	N	8d	3.55	.
3	Cr	8d	4	Cr	8d	3.27	.
3	Cr	8d	5	Cr	8d	3.81	.
3	Cr	8d	6	Cr	8d	2.91	.
3	Cr	8d	7	Cr	8d	2.57	.
3	Cr	8d	8	Cr	8d	4.74	.
3	Cr	8d	9	Cr	4c	2.77	.
3	Cr	8d	10	Cr	4c	3.57	.
3	Cr	8d	11	Cr	4c	1.90	.
3	Cr	8d	12	Cr	4c	3.03	.
3	Cr	8d	13	N	8d	1.72	.
3	Cr	8d	14	N	8d	1.98	.
3	Cr	8d	15	N	8d	1.76	.
3	Cr	8d	16	N	8d	3.29	.
3	Cr	8d	17	N	8d	3.55	.
3	Cr	8d	18	N	8d	3.69	.
3	Cr	8d	19	N	8d	2.79	.
3	Cr	8d	20	N	8d	3.38	.
4	Cr	8d	5	Cr	8d	2.91	.
4	Cr	8d	6	Cr	8d	3.81	.
4	Cr	8d	7	Cr	8d	4.74	.
4	Cr	8d	8	Cr	8d	2.57	.
4	Cr	8d	9	Cr	4c	3.57	.
4	Cr	8d	10	Cr	4c	2.77	.
4	Cr	8d	11	Cr	4c	3.03	.
4	Cr	8d	12	Cr	4c	1.90	.
4	Cr	8d	13	N	8d	1.98	.
4	Cr	8d	14	N	8d	1.72	.
4	Cr	8d	15	N	8d	3.29	.
4	Cr	8d	16	N	8d	1.76	.
4	Cr	8d	17	N	8d	3.69	.
4	Cr	8d	18	N	8d	3.55	.
4	Cr	8d	19	N	8d	3.38	.
4	Cr	8d	20	N	8d	2.79	.
5	Cr	8d	6	Cr	8d	3.27	.
5	Cr	8d	7	Cr	8d	3.44	.
5	Cr	8d	8	Cr	8d	2.21	.
5	Cr	8d	9	Cr	4c	3.03	.
5	Cr	8d	10	Cr	4c	1.90	.
5	Cr	8d	11	Cr	4c	3.57	.
5	Cr	8d	12	Cr	4c	2.77	.
5	Cr	8d	13	N	8d	2.79	.
5	Cr	8d	14	N	8d	3.38	.
5	Cr	8d	15	N	8d	3.55	.
5	Cr	8d	16	N	8d	3.69	.
5	Cr	8d	17	N	8d	1.76	.
5	Cr	8d	18	N	8d	3.29	.
5	Cr	8d	19	N	8d	1.72	.
5	Cr	8d	20	N	8d	1.98	.
6	Cr	8d	7	Cr	8d	2.21	.
6	Cr	8d	8	Cr	8d	3.44	.
6	Cr	8d	9	Cr	4c	1.90	.
6	Cr	8d	10	Cr	4c	3.03	.
6	Cr	8d	11	Cr	4c	2.77	.
6	Cr	8d	12	Cr	4c	3.57	.
6	Cr	8d	13	N	8d	3.38	.
6	Cr	8d	14	N	8d	2.79	.
6	Cr	8d	15	N	8d	3.69	.
6	Cr	8d	16	N	8d	3.55	.
6	Cr	8d	17	N	8d	3.29	.
6	Cr	8d	18	N	8d	1.76	.
6	Cr	8d	19	N	8d	1.98	.
6	Cr	8d	20	N	8d	1.72	.
7	Cr	8d	8	Cr	8d	3.27	.
7	Cr	8d	9	Cr	4c	1.90	.
7	Cr	8d	10	Cr	4c	3.03	.
7	Cr	8d	11	Cr	4c	2.77	.
7	Cr	8d	12	Cr	4c	3.57	.
7	Cr	8d	13	N	8d	3.55	.
7	Cr	8d	14	N	8d	3.69	.
7	Cr	8d	15	N	8d	2.79	.
7	Cr	8d	16	N	8d	3.38	.
7	Cr	8d	17	N	8d	1.72	.
7	Cr	8d	18	N	8d	1.98	.
7	Cr	8d	19	N	8d	1.76	.
7	Cr	8d	20	N	8d	3.29	.
8	Cr	8d	9	Cr	4c	3.03	.
8	Cr	8d	10	Cr	4c	1.90	.
8	Cr	8d	11	Cr	4c	3.57	.
8	Cr	8d	12	Cr	4c	2.77	.
8	Cr	8d	13	N	8d	3.69	.
8	Cr	8d	14	N	8d	3.55	.
8	Cr	8d	15	N	8d	3.38	.
8	Cr	8d	16	N	8d	2.79	.
8	Cr	8d	17	N	8d	1.98	.
8	Cr	8d	18	N	8d	1.72	.
8	Cr	8d	19	N	8d	3.29	.
8	Cr	8d	20	N	8d	1.76	.
9	Cr	4c	10	Cr	4c	4.43	.
9	Cr	4c	11	Cr	4c	2.60	.
9	Cr	4c	12	Cr	4c	4.52	.
9	Cr	4c	13	N	8d	2.63	.
9	Cr	4c	14	N	8d	3.42	.
9	Cr	4c	15	N	8d	3.42	.
9	Cr	4c	16	N	8d	2.63	.
9	Cr	4c	17	N	8d	2.04	.
9	Cr	4c	18	N	8d	2.62	.
9	Cr	4c	19	N	8d	2.62	.
9	Cr	4c	20	N	8d	2.04	.
10	Cr	4c	11	Cr	4c	4.52	.
10	Cr	4c	12	Cr	4c	2.60	.
10	Cr	4c	13	N	8d	3.42	.
10	Cr	4c	14	N	8d	2.63	.
10	Cr	4c	15	N	8d	2.63	.
10	Cr	4c	16	N	8d	3.42	.
10	Cr	4c	17	N	8d	2.62	.
10	Cr	4c	18	N	8d	2.04	.
10	Cr	4c	19	N	8d	2.04	.
10	Cr	4c	20	N	8d	2.62	.
11	Cr	4c	12	Cr	4c	4.43	.
11	Cr	4c	13	N	8d	2.04	.
11	Cr	4c	14	N	8d	2.62	.
11	Cr	4c	15	N	8d	2.62	.
11	Cr	4c	16	N	8d	2.04	.
11	Cr	4c	17	N	8d	2.63	.
11	Cr	4c	18	N	8d	3.42	.
11	Cr	4c	19	N	8d	3.42	.
11	Cr	4c	20	N	8d	2.63	.
12	Cr	4c	13	N	8d	2.62	.
12	Cr	4c	14	N	8d	2.04	.
12	Cr	4c	15	N	8d	2.04	.
12	Cr	4c	16	N	8d	2.62	.
12	Cr	4c	17	N	8d	3.42	.
12	Cr	4c	18	N	8d	2.63	.
12	Cr	4c	19	N	8d	2.63	.
12	Cr	4c	20	N	8d	3.42	.
13	N	8d	14	N	8d	2.81	.
13	N	8d	15	N	8d	2.63	.
13	N	8d	16	N	8d	2.24	.
13	N	8d	17	N	8d	3.88	.
13	N	8d	18	N	8d	4.92	.
13	N	8d	19	N	8d	3.99	.
13	N	8d	20	N	8d	4.40	.
14	N	8d	15	N	8d	2.24	.
14	N	8d	16	N	8d	2.63	.
14	N	8d	17	N	8d	4.92	.
14	N	8d	18	N	8d	3.88	.
14	N	8d	19	N	8d	4.40	.
14	N	8d	20	N	8d	3.99	.
15	N	8d	16	N	8d	2.81	.
15	N	8d	17	N	8d	3.99	.
15	N	8d	18	N	8d	4.40	.
15	N	8d	19	N	8d	3.88	.
15	N	8d	20	N	8d	4.92	.
16	N	8d	17	N	8d	4.40	.
16	N	8d	18	N	8d	3.99	.
16	N	8d	19	N	8d	4.92	.
16	N	8d	20	N	8d	3.88	.
17	N	8d	18	N	8d	2.81	.
17	N	8d	19	N	8d	2.63	.
17	N	8d	20	N	8d	2.24	.
18	N	8d	19	N	8d	2.24	.
18	N	8d	20	N	8d	2.63	.
19	N	8d	20	N	8d	2.81	.

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:

Cr3N2

ID:

MMD-3579

Explore database:

Compounds with the same formula: Cr3N2 (8 entries found)

Compounds with the same elements: Cr-N (85 entries found)

Space group:

Crystal system

orthorhombic

Space group number

60

Hermann-Mauguin

Pbcn

Hall

-P 2n 2ab

Point group

mmm

Structure data:

Normalized formula

Cr3N2

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

3

Structure search

MP

Lattice parameters:

a (Å)

7.4167

b (Å)

4.7760

c (Å)

5.1785

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

183.435

Density (g/cm3)

6.663

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-303.8 meV/atom

Formation energy above hull

154.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr3N2

8 entries found

Compounds with the same elements: Cr-N

85 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.78 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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:

Methods:

DFT calculations

LMTO-GF calculations

References:

References

Cr₃N₂

Compounds with the same formula: Cr₃N₂ (8 entries found)

Cr₃N₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₃N₂

3.78 μ_B/cell

0.19 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.24 T (= 191.0 emu/cm³)

Curie temperature, T_C