NovoMag Database

Material:

Cr₂NiN₂

ID:

MMD-3347

Explore database:

Compounds with the same formula: Cr₂NiN₂ (1 entry found)

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

Space group:

Crystal system	orthorhombic
Space group number	62
Hermann-Mauguin	Pnma
Hall	-P 2ac 2n
Point group	mmm

Structure data:

Normalized formula	Cr₂NiN₂
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	5
Structure search	MP

Lattice parameters:

a (Å)	5.4538
b (Å)	2.7035
c (Å)	12.7769
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	188.386
Density (g/cm³)	6.724

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-267.4 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: Cr₂NiN₂	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	0.01 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	Cr	4c	0.250000	0.610484	0.923718	-0.00	.	.
2	Cr	4c	0.250000	0.110484	0.576282	-0.00	.	.
3	Cr	4c	0.750000	0.389516	0.076282	-0.00	.	.
4	Cr	4c	0.750000	0.889516	0.423718	-0.00	.	.
5	Cr	4c	0.250000	0.159954	0.930783	-0.00	.	.
6	Cr	4c	0.250000	0.659954	0.569217	-0.00	.	.
7	Cr	4c	0.750000	0.840046	0.069217	-0.00	.	.
8	Cr	4c	0.750000	0.340046	0.430783	-0.00	.	.
9	Ni	4c	0.250000	0.613879	0.268077	-0.00	.	.
10	Ni	4c	0.250000	0.113879	0.231923	-0.00	.	.
11	Ni	4c	0.750000	0.386121	0.731923	-0.00	.	.
12	Ni	4c	0.750000	0.886121	0.768077	-0.00	.	.
13	N	4c	0.250000	0.622446	0.416887	0.00	.	.
14	N	4c	0.250000	0.122446	0.083113	0.00	.	.
15	N	4c	0.750000	0.377554	0.583113	0.00	.	.
16	N	4c	0.750000	0.877554	0.916887	0.00	.	.
17	N	4c	0.250000	0.627064	0.126211	0.00	.	.
18	N	4c	0.250000	0.127064	0.373789	0.00	.	.
19	N	4c	0.750000	0.372936	0.873789	0.00	.	.
20	N	4c	0.750000	0.872936	0.626211	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	Cr	4c	2	Cr	4c	4.64	.
1	Cr	4c	3	Cr	4c	3.40	.
1	Cr	4c	4	Cr	4c	6.99	.
1	Cr	4c	5	Cr	4c	1.22	.
1	Cr	4c	6	Cr	4c	4.53	.
1	Cr	4c	7	Cr	4c	3.36	.
1	Cr	4c	8	Cr	4c	6.90	.
1	Cr	4c	9	Ni	4c	4.40	.
1	Cr	4c	10	Ni	4c	4.16	.
1	Cr	4c	11	Ni	4c	3.72	.
1	Cr	4c	12	Ni	4c	3.46	.
1	Cr	4c	13	N	4c	6.30	.
1	Cr	4c	14	N	4c	2.43	.
1	Cr	4c	15	N	4c	5.17	.
1	Cr	4c	16	N	4c	2.82	.
1	Cr	4c	17	N	4c	2.59	.
1	Cr	4c	18	N	4c	5.90	.
1	Cr	4c	19	N	4c	2.87	.
1	Cr	4c	20	N	4c	4.73	.
2	Cr	4c	3	Cr	4c	6.99	.
2	Cr	4c	4	Cr	4c	3.40	.
2	Cr	4c	5	Cr	4c	4.53	.
2	Cr	4c	6	Cr	4c	1.22	.
2	Cr	4c	7	Cr	4c	6.90	.
2	Cr	4c	8	Cr	4c	3.36	.
2	Cr	4c	9	Ni	4c	4.16	.
2	Cr	4c	10	Ni	4c	4.40	.
2	Cr	4c	11	Ni	4c	3.46	.
2	Cr	4c	12	Ni	4c	3.72	.
2	Cr	4c	13	N	4c	2.43	.
2	Cr	4c	14	N	4c	6.30	.
2	Cr	4c	15	N	4c	2.82	.
2	Cr	4c	16	N	4c	5.17	.
2	Cr	4c	17	N	4c	5.90	.
2	Cr	4c	18	N	4c	2.59	.
2	Cr	4c	19	N	4c	4.73	.
2	Cr	4c	20	N	4c	2.87	.
3	Cr	4c	4	Cr	4c	4.64	.
3	Cr	4c	5	Cr	4c	3.36	.
3	Cr	4c	6	Cr	4c	6.90	.
3	Cr	4c	7	Cr	4c	1.22	.
3	Cr	4c	8	Cr	4c	4.53	.
3	Cr	4c	9	Ni	4c	3.72	.
3	Cr	4c	10	Ni	4c	3.46	.
3	Cr	4c	11	Ni	4c	4.40	.
3	Cr	4c	12	Ni	4c	4.16	.
3	Cr	4c	13	N	4c	5.17	.
3	Cr	4c	14	N	4c	2.82	.
3	Cr	4c	15	N	4c	6.30	.
3	Cr	4c	16	N	4c	2.43	.
3	Cr	4c	17	N	4c	2.87	.
3	Cr	4c	18	N	4c	4.73	.
3	Cr	4c	19	N	4c	2.59	.
3	Cr	4c	20	N	4c	5.90	.
4	Cr	4c	5	Cr	4c	6.90	.
4	Cr	4c	6	Cr	4c	3.36	.
4	Cr	4c	7	Cr	4c	4.53	.
4	Cr	4c	8	Cr	4c	1.22	.
4	Cr	4c	9	Ni	4c	3.46	.
4	Cr	4c	10	Ni	4c	3.72	.
4	Cr	4c	11	Ni	4c	4.16	.
4	Cr	4c	12	Ni	4c	4.40	.
4	Cr	4c	13	N	4c	2.82	.
4	Cr	4c	14	N	4c	5.17	.
4	Cr	4c	15	N	4c	2.43	.
4	Cr	4c	16	N	4c	6.30	.
4	Cr	4c	17	N	4c	4.73	.
4	Cr	4c	18	N	4c	2.87	.
4	Cr	4c	19	N	4c	5.90	.
4	Cr	4c	20	N	4c	2.59	.
5	Cr	4c	6	Cr	4c	4.81	.
5	Cr	4c	7	Cr	4c	3.36	.
5	Cr	4c	8	Cr	4c	6.96	.
5	Cr	4c	9	Ni	4c	4.48	.
5	Cr	4c	10	Ni	4c	3.85	.
5	Cr	4c	11	Ni	4c	3.78	.
5	Cr	4c	12	Ni	4c	3.51	.
5	Cr	4c	13	N	4c	6.34	.
5	Cr	4c	14	N	4c	1.95	.
5	Cr	4c	15	N	4c	5.25	.
5	Cr	4c	16	N	4c	2.84	.
5	Cr	4c	17	N	4c	2.80	.
5	Cr	4c	18	N	4c	5.66	.
5	Cr	4c	19	N	4c	2.88	.
5	Cr	4c	20	N	4c	4.81	.
6	Cr	4c	7	Cr	4c	6.96	.
6	Cr	4c	8	Cr	4c	3.36	.
6	Cr	4c	9	Ni	4c	3.85	.
6	Cr	4c	10	Ni	4c	4.48	.
6	Cr	4c	11	Ni	4c	3.51	.
6	Cr	4c	12	Ni	4c	3.78	.
6	Cr	4c	13	N	4c	1.95	.
6	Cr	4c	14	N	4c	6.34	.
6	Cr	4c	15	N	4c	2.84	.
6	Cr	4c	16	N	4c	5.25	.
6	Cr	4c	17	N	4c	5.66	.
6	Cr	4c	18	N	4c	2.80	.
6	Cr	4c	19	N	4c	4.81	.
6	Cr	4c	20	N	4c	2.88	.
7	Cr	4c	8	Cr	4c	4.81	.
7	Cr	4c	9	Ni	4c	3.78	.
7	Cr	4c	10	Ni	4c	3.51	.
7	Cr	4c	11	Ni	4c	4.48	.
7	Cr	4c	12	Ni	4c	3.85	.
7	Cr	4c	13	N	4c	5.25	.
7	Cr	4c	14	N	4c	2.84	.
7	Cr	4c	15	N	4c	6.34	.
7	Cr	4c	16	N	4c	1.95	.
7	Cr	4c	17	N	4c	2.88	.
7	Cr	4c	18	N	4c	4.81	.
7	Cr	4c	19	N	4c	2.80	.
7	Cr	4c	20	N	4c	5.66	.
8	Cr	4c	9	Ni	4c	3.51	.
8	Cr	4c	10	Ni	4c	3.78	.
8	Cr	4c	11	Ni	4c	3.85	.
8	Cr	4c	12	Ni	4c	4.48	.
8	Cr	4c	13	N	4c	2.84	.
8	Cr	4c	14	N	4c	5.25	.
8	Cr	4c	15	N	4c	1.95	.
8	Cr	4c	16	N	4c	6.34	.
8	Cr	4c	17	N	4c	4.81	.
8	Cr	4c	18	N	4c	2.88	.
8	Cr	4c	19	N	4c	5.66	.
8	Cr	4c	20	N	4c	2.80	.
9	Ni	4c	10	Ni	4c	1.43	.
9	Ni	4c	11	Ni	4c	6.55	.
9	Ni	4c	12	Ni	4c	6.98	.
9	Ni	4c	13	N	4c	1.90	.
9	Ni	4c	14	N	4c	2.71	.
9	Ni	4c	15	N	4c	4.90	.
9	Ni	4c	16	N	4c	5.30	.
9	Ni	4c	17	N	4c	1.81	.
9	Ni	4c	18	N	4c	1.89	.
9	Ni	4c	19	N	4c	5.77	.
9	Ni	4c	20	N	4c	5.37	.
10	Ni	4c	11	Ni	4c	6.98	.
10	Ni	4c	12	Ni	4c	6.55	.
10	Ni	4c	13	N	4c	2.71	.
10	Ni	4c	14	N	4c	1.90	.
10	Ni	4c	15	N	4c	5.30	.
10	Ni	4c	16	N	4c	4.90	.
10	Ni	4c	17	N	4c	1.89	.
10	Ni	4c	18	N	4c	1.81	.
10	Ni	4c	19	N	4c	5.37	.
10	Ni	4c	20	N	4c	5.77	.
11	Ni	4c	12	Ni	4c	1.43	.
11	Ni	4c	13	N	4c	4.90	.
11	Ni	4c	14	N	4c	5.30	.
11	Ni	4c	15	N	4c	1.90	.
11	Ni	4c	16	N	4c	2.71	.
11	Ni	4c	17	N	4c	5.77	.
11	Ni	4c	18	N	4c	5.37	.
11	Ni	4c	19	N	4c	1.81	.
11	Ni	4c	20	N	4c	1.89	.
12	Ni	4c	13	N	4c	5.30	.
12	Ni	4c	14	N	4c	4.90	.
12	Ni	4c	15	N	4c	2.71	.
12	Ni	4c	16	N	4c	1.90	.
12	Ni	4c	17	N	4c	5.37	.
12	Ni	4c	18	N	4c	5.77	.
12	Ni	4c	19	N	4c	1.89	.
12	Ni	4c	20	N	4c	1.81	.
13	N	4c	14	N	4c	4.47	.
13	N	4c	15	N	4c	3.52	.
13	N	4c	16	N	4c	6.98	.
13	N	4c	17	N	4c	3.71	.
13	N	4c	18	N	4c	1.45	.
13	N	4c	19	N	4c	6.48	.
13	N	4c	20	N	4c	3.88	.
14	N	4c	15	N	4c	6.98	.
14	N	4c	16	N	4c	3.52	.
14	N	4c	17	N	4c	1.45	.
14	N	4c	18	N	4c	3.71	.
14	N	4c	19	N	4c	3.88	.
14	N	4c	20	N	4c	6.48	.
15	N	4c	16	N	4c	4.47	.
15	N	4c	17	N	4c	6.48	.
15	N	4c	18	N	4c	3.88	.
15	N	4c	19	N	4c	3.71	.
15	N	4c	20	N	4c	1.45	.
16	N	4c	17	N	4c	3.88	.
16	N	4c	18	N	4c	6.48	.
16	N	4c	19	N	4c	1.45	.
16	N	4c	20	N	4c	3.71	.
17	N	4c	18	N	4c	3.44	.
17	N	4c	19	N	4c	4.28	.
17	N	4c	20	N	4c	6.98	.
18	N	4c	19	N	4c	6.98	.
18	N	4c	20	N	4c	4.28	.
19	N	4c	20	N	4c	3.44	.

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:

Cr2NiN2

ID:

MMD-3347

Explore database:

Compounds with the same formula: Cr2NiN2 (1 entry found)

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

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Cr2NiN2

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

5

Structure search

MP

Lattice parameters:

a (Å)

5.4538

b (Å)

2.7035

c (Å)

12.7769

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.386

Density (g/cm3)

6.724

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-267.4 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Cr2NiN2

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

0.01 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:

Cr₂NiN₂

Compounds with the same formula: Cr₂NiN₂ (1 entry found)

Cr₂NiN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₂NiN₂

0.01 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