NovoMag Database

Material:

CrNiN₂

ID:

MMD-3326

Explore database:

Compounds with the same formula: CrNiN₂ (1 entry found)

Compounds with the same elements: Cr-Ni-N (5 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	CrNiN₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	2.7639
b (Å)	4.7638
c (Å)	10.0494
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	132.318
Density (g/cm³)	6.963

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	76.4 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: CrNiN₂	1 entry found
Compounds with the same elements: Cr-Ni-N	5 entries found
Binary compounds in Cr-Ni system	13 entries found
Binary compounds in Cr-N system	85 entries found
Binary compounds in Ni-N system	10 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	1.71 μ_B/cell
Averaged magnetic moment	0.11 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.15 T (= 119.4 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	4c	0.000000	0.345454	0.250000	0.05	.	.
2	Cr	4c	0.000000	0.654546	0.750000	0.05	.	.
3	Cr	4c	0.500000	0.845454	0.250000	0.05	.	.
4	Cr	4c	0.500000	0.154546	0.750000	0.05	.	.
5	Ni	4a	0.000000	0.000000	0.000000	0.28	.	.
6	Ni	4a	0.000000	0.000000	0.500000	0.32	.	.
7	Ni	4a	0.500000	0.500000	0.000000	0.28	.	.
8	Ni	4a	0.500000	0.500000	0.500000	0.31	.	.
9	N	8f	0.000000	0.679378	0.131118	0.03	.	.
10	N	8f	0.000000	0.320622	0.868882	0.03	.	.
11	N	8f	0.000000	0.320622	0.631118	0.03	.	.
12	N	8f	0.000000	0.679378	0.368882	0.03	.	.
13	N	8f	0.500000	0.179378	0.131118	0.03	.	.
14	N	8f	0.500000	0.820622	0.868882	0.03	.	.
15	N	8f	0.500000	0.820622	0.631118	0.03	.	.
16	N	8f	0.500000	0.179378	0.368882	0.03	.	.

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	4c	2	Cr	4c	5.24	.
1	Cr	4c	3	Cr	4c	2.75	.
1	Cr	4c	4	Cr	4c	5.29	.
1	Cr	4c	5	Ni	4a	3.00	.
1	Cr	4c	6	Ni	4a	3.00	.
1	Cr	4c	7	Ni	4a	2.96	.
1	Cr	4c	8	Ni	4a	2.96	.
1	Cr	4c	9	N	8f	1.99	.
1	Cr	4c	10	N	8f	3.83	.
1	Cr	4c	11	N	8f	3.83	.
1	Cr	4c	12	N	8f	1.99	.
1	Cr	4c	13	N	8f	1.99	.
1	Cr	4c	14	N	8f	4.66	.
1	Cr	4c	15	N	8f	4.66	.
1	Cr	4c	16	N	8f	1.99	.
2	Cr	4c	3	Cr	4c	5.29	.
2	Cr	4c	4	Cr	4c	2.75	.
2	Cr	4c	5	Ni	4a	3.00	.
2	Cr	4c	6	Ni	4a	3.00	.
2	Cr	4c	7	Ni	4a	2.96	.
2	Cr	4c	8	Ni	4a	2.96	.
2	Cr	4c	9	N	8f	3.83	.
2	Cr	4c	10	N	8f	1.99	.
2	Cr	4c	11	N	8f	1.99	.
2	Cr	4c	12	N	8f	3.83	.
2	Cr	4c	13	N	8f	4.66	.
2	Cr	4c	14	N	8f	1.99	.
2	Cr	4c	15	N	8f	1.99	.
2	Cr	4c	16	N	8f	4.66	.
3	Cr	4c	4	Cr	4c	5.24	.
3	Cr	4c	5	Ni	4a	2.96	.
3	Cr	4c	6	Ni	4a	2.96	.
3	Cr	4c	7	Ni	4a	3.00	.
3	Cr	4c	8	Ni	4a	3.00	.
3	Cr	4c	9	N	8f	1.99	.
3	Cr	4c	10	N	8f	4.66	.
3	Cr	4c	11	N	8f	4.66	.
3	Cr	4c	12	N	8f	1.99	.
3	Cr	4c	13	N	8f	1.99	.
3	Cr	4c	14	N	8f	3.83	.
3	Cr	4c	15	N	8f	3.83	.
3	Cr	4c	16	N	8f	1.99	.
4	Cr	4c	5	Ni	4a	2.96	.
4	Cr	4c	6	Ni	4a	2.96	.
4	Cr	4c	7	Ni	4a	3.00	.
4	Cr	4c	8	Ni	4a	3.00	.
4	Cr	4c	9	N	8f	4.66	.
4	Cr	4c	10	N	8f	1.99	.
4	Cr	4c	11	N	8f	1.99	.
4	Cr	4c	12	N	8f	4.66	.
4	Cr	4c	13	N	8f	3.83	.
4	Cr	4c	14	N	8f	1.99	.
4	Cr	4c	15	N	8f	1.99	.
4	Cr	4c	16	N	8f	3.83	.
5	Ni	4a	6	Ni	4a	5.02	.
5	Ni	4a	7	Ni	4a	2.75	.
5	Ni	4a	8	Ni	4a	5.73	.
5	Ni	4a	9	N	8f	2.02	.
5	Ni	4a	10	N	8f	2.02	.
5	Ni	4a	11	N	8f	4.01	.
5	Ni	4a	12	N	8f	4.01	.
5	Ni	4a	13	N	8f	2.09	.
5	Ni	4a	14	N	8f	2.09	.
5	Ni	4a	15	N	8f	4.05	.
5	Ni	4a	16	N	8f	4.05	.
6	Ni	4a	7	Ni	4a	5.73	.
6	Ni	4a	8	Ni	4a	2.75	.
6	Ni	4a	9	N	8f	4.01	.
6	Ni	4a	10	N	8f	4.01	.
6	Ni	4a	11	N	8f	2.02	.
6	Ni	4a	12	N	8f	2.02	.
6	Ni	4a	13	N	8f	4.05	.
6	Ni	4a	14	N	8f	4.05	.
6	Ni	4a	15	N	8f	2.09	.
6	Ni	4a	16	N	8f	2.09	.
7	Ni	4a	8	Ni	4a	5.02	.
7	Ni	4a	9	N	8f	2.09	.
7	Ni	4a	10	N	8f	2.09	.
7	Ni	4a	11	N	8f	4.05	.
7	Ni	4a	12	N	8f	4.05	.
7	Ni	4a	13	N	8f	2.02	.
7	Ni	4a	14	N	8f	2.02	.
7	Ni	4a	15	N	8f	4.01	.
7	Ni	4a	16	N	8f	4.01	.
8	Ni	4a	9	N	8f	4.05	.
8	Ni	4a	10	N	8f	4.05	.
8	Ni	4a	11	N	8f	2.09	.
8	Ni	4a	12	N	8f	2.09	.
8	Ni	4a	13	N	8f	4.01	.
8	Ni	4a	14	N	8f	4.01	.
8	Ni	4a	15	N	8f	2.02	.
8	Ni	4a	16	N	8f	2.02	.
9	N	8f	10	N	8f	3.14	.
9	N	8f	11	N	8f	5.31	.
9	N	8f	12	N	8f	2.39	.
9	N	8f	13	N	8f	2.75	.
9	N	8f	14	N	8f	3.05	.
9	N	8f	15	N	8f	5.25	.
9	N	8f	16	N	8f	3.65	.
10	N	8f	11	N	8f	2.39	.
10	N	8f	12	N	8f	5.31	.
10	N	8f	13	N	8f	3.05	.
10	N	8f	14	N	8f	2.75	.
10	N	8f	15	N	8f	3.65	.
10	N	8f	16	N	8f	5.25	.
11	N	8f	12	N	8f	3.14	.
11	N	8f	13	N	8f	5.25	.
11	N	8f	14	N	8f	3.65	.
11	N	8f	15	N	8f	2.75	.
11	N	8f	16	N	8f	3.05	.
12	N	8f	13	N	8f	3.65	.
12	N	8f	14	N	8f	5.25	.
12	N	8f	15	N	8f	3.05	.
12	N	8f	16	N	8f	2.75	.
13	N	8f	14	N	8f	3.14	.
13	N	8f	15	N	8f	5.31	.
13	N	8f	16	N	8f	2.39	.
14	N	8f	15	N	8f	2.39	.
14	N	8f	16	N	8f	5.31	.
15	N	8f	16	N	8f	3.14	.

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:

CrNiN2

ID:

MMD-3326

Explore database:

Compounds with the same formula: CrNiN2 (1 entry found)

Compounds with the same elements: Cr-Ni-N (5 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

CrNiN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.7639

b (Å)

4.7638

c (Å)

10.0494

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

132.318

Density (g/cm3)

6.963

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

76.4 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: CrNiN2

1 entry found

Compounds with the same elements: Cr-Ni-N

5 entries found

Binary compounds in Cr-Ni system

13 entries found

Binary compounds in Cr-N system

85 entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.71 μB/cell

Averaged magnetic moment

0.11 μB/atom

Magnetic polarization, Js = μ0Ms

0.15 T (= 119.4 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:

CrNiN₂

Compounds with the same formula: CrNiN₂ (1 entry found)

CrNiN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: CrNiN₂

1.71 μ_B/cell

0.11 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.15 T (= 119.4 emu/cm³)

Curie temperature, T_C