NovoMag Database

Material:

Cr₄Ni

ID:

MMD-3786

Explore database:

Compounds with the same formula: Cr₄Ni (1 entry found)

Compounds with the same elements: Cr-Ni (13 entries found)

Space group:

Crystal system	orthorhombic
Space group number	69
Hermann-Mauguin	Fmmm
Hall	-F 2 2
Point group	mmm

Structure data:

Normalized formula	Cr₄Ni
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)	2.8969
b (Å)	3.9191
c (Å)	20.0968
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	228.158
Density (g/cm³)	7.764

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	39.0 meV/atom
Formation energy above hull	47.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr₄Ni	1 entry found
Compounds with the same elements: Cr-Ni	13 entries found

Magnetic properties:

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

Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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	8i	0.500000	0.000000	0.901081	0.00	.	.
2	Cr	8i	0.000000	0.000000	0.800746	-0.00	.	.
3	Cr	8i	0.500000	0.000000	0.699254	0.00	.	.
4	Cr	8i	0.000000	0.000000	0.598919	-0.01	.	.
5	Cr	8i	0.500000	0.500000	0.401081	0.00	.	.
6	Cr	8i	0.000000	0.500000	0.300746	-0.00	.	.
7	Cr	8i	0.500000	0.500000	0.199254	0.00	.	.
8	Cr	8i	0.000000	0.500000	0.098919	-0.00	.	.
9	Cr	8i	0.000000	0.000000	0.401081	-0.01	.	.
10	Cr	8i	0.500000	0.000000	0.300746	0.00	.	.
11	Cr	8i	0.000000	0.000000	0.199254	-0.00	.	.
12	Cr	8i	0.500000	0.000000	0.098919	0.00	.	.
13	Cr	8i	0.000000	0.500000	0.901081	-0.00	.	.
14	Cr	8i	0.500000	0.500000	0.800746	0.00	.	.
15	Cr	8i	0.000000	0.500000	0.699254	-0.00	.	.
16	Cr	8i	0.500000	0.500000	0.598919	0.00	.	.
17	Ni	4a	0.000000	0.000000	0.000000	-0.00	.	.
18	Ni	4a	0.000000	0.500000	0.500000	0.00	.	.
19	Ni	4a	0.500000	0.000000	0.500000	-0.00	.	.
20	Ni	4a	0.500000	0.500000	0.000000	-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	8i	2	Cr	8i	2.48	.
1	Cr	8i	3	Cr	8i	4.06	.
1	Cr	8i	4	Cr	8i	6.24	.
1	Cr	8i	5	Cr	8i	10.24	.
1	Cr	8i	6	Cr	8i	8.39	.
1	Cr	8i	7	Cr	8i	6.30	.
1	Cr	8i	8	Cr	8i	4.66	.
1	Cr	8i	9	Cr	8i	10.15	.
1	Cr	8i	10	Cr	8i	8.03	.
1	Cr	8i	11	Cr	8i	6.16	.
1	Cr	8i	12	Cr	8i	3.98	.
1	Cr	8i	13	Cr	8i	2.44	.
1	Cr	8i	14	Cr	8i	2.81	.
1	Cr	8i	15	Cr	8i	4.73	.
1	Cr	8i	16	Cr	8i	6.38	.
1	Cr	8i	17	Ni	4a	2.46	.
1	Cr	8i	18	Ni	4a	8.42	.
1	Cr	8i	19	Ni	4a	8.06	.
1	Cr	8i	20	Ni	4a	2.79	.
2	Cr	8i	3	Cr	8i	2.50	.
2	Cr	8i	4	Cr	8i	4.06	.
2	Cr	8i	5	Cr	8i	8.39	.
2	Cr	8i	6	Cr	8i	10.24	.
2	Cr	8i	7	Cr	8i	8.37	.
2	Cr	8i	8	Cr	8i	6.30	.
2	Cr	8i	9	Cr	8i	8.03	.
2	Cr	8i	10	Cr	8i	10.15	.
2	Cr	8i	11	Cr	8i	8.01	.
2	Cr	8i	12	Cr	8i	6.16	.
2	Cr	8i	13	Cr	8i	2.81	.
2	Cr	8i	14	Cr	8i	2.44	.
2	Cr	8i	15	Cr	8i	2.83	.
2	Cr	8i	16	Cr	8i	4.73	.
2	Cr	8i	17	Ni	4a	4.00	.
2	Cr	8i	18	Ni	4a	6.35	.
2	Cr	8i	19	Ni	4a	6.22	.
2	Cr	8i	20	Ni	4a	4.69	.
3	Cr	8i	4	Cr	8i	2.48	.
3	Cr	8i	5	Cr	8i	6.30	.
3	Cr	8i	6	Cr	8i	8.37	.
3	Cr	8i	7	Cr	8i	10.24	.
3	Cr	8i	8	Cr	8i	8.39	.
3	Cr	8i	9	Cr	8i	6.16	.
3	Cr	8i	10	Cr	8i	8.01	.
3	Cr	8i	11	Cr	8i	10.15	.
3	Cr	8i	12	Cr	8i	8.03	.
3	Cr	8i	13	Cr	8i	4.73	.
3	Cr	8i	14	Cr	8i	2.83	.
3	Cr	8i	15	Cr	8i	2.44	.
3	Cr	8i	16	Cr	8i	2.81	.
3	Cr	8i	17	Ni	4a	6.22	.
3	Cr	8i	18	Ni	4a	4.69	.
3	Cr	8i	19	Ni	4a	4.00	.
3	Cr	8i	20	Ni	4a	6.35	.
4	Cr	8i	5	Cr	8i	4.66	.
4	Cr	8i	6	Cr	8i	6.30	.
4	Cr	8i	7	Cr	8i	8.39	.
4	Cr	8i	8	Cr	8i	10.24	.
4	Cr	8i	9	Cr	8i	3.98	.
4	Cr	8i	10	Cr	8i	6.16	.
4	Cr	8i	11	Cr	8i	8.03	.
4	Cr	8i	12	Cr	8i	10.15	.
4	Cr	8i	13	Cr	8i	6.38	.
4	Cr	8i	14	Cr	8i	4.73	.
4	Cr	8i	15	Cr	8i	2.81	.
4	Cr	8i	16	Cr	8i	2.44	.
4	Cr	8i	17	Ni	4a	8.06	.
4	Cr	8i	18	Ni	4a	2.79	.
4	Cr	8i	19	Ni	4a	2.46	.
4	Cr	8i	20	Ni	4a	8.42	.
5	Cr	8i	6	Cr	8i	2.48	.
5	Cr	8i	7	Cr	8i	4.06	.
5	Cr	8i	8	Cr	8i	6.24	.
5	Cr	8i	9	Cr	8i	2.44	.
5	Cr	8i	10	Cr	8i	2.81	.
5	Cr	8i	11	Cr	8i	4.73	.
5	Cr	8i	12	Cr	8i	6.38	.
5	Cr	8i	13	Cr	8i	10.15	.
5	Cr	8i	14	Cr	8i	8.03	.
5	Cr	8i	15	Cr	8i	6.16	.
5	Cr	8i	16	Cr	8i	3.98	.
5	Cr	8i	17	Ni	4a	8.42	.
5	Cr	8i	18	Ni	4a	2.46	.
5	Cr	8i	19	Ni	4a	2.79	.
5	Cr	8i	20	Ni	4a	8.06	.
6	Cr	8i	7	Cr	8i	2.50	.
6	Cr	8i	8	Cr	8i	4.06	.
6	Cr	8i	9	Cr	8i	2.81	.
6	Cr	8i	10	Cr	8i	2.44	.
6	Cr	8i	11	Cr	8i	2.83	.
6	Cr	8i	12	Cr	8i	4.73	.
6	Cr	8i	13	Cr	8i	8.03	.
6	Cr	8i	14	Cr	8i	10.15	.
6	Cr	8i	15	Cr	8i	8.01	.
6	Cr	8i	16	Cr	8i	6.16	.
6	Cr	8i	17	Ni	4a	6.35	.
6	Cr	8i	18	Ni	4a	4.00	.
6	Cr	8i	19	Ni	4a	4.69	.
6	Cr	8i	20	Ni	4a	6.22	.
7	Cr	8i	8	Cr	8i	2.48	.
7	Cr	8i	9	Cr	8i	4.73	.
7	Cr	8i	10	Cr	8i	2.83	.
7	Cr	8i	11	Cr	8i	2.44	.
7	Cr	8i	12	Cr	8i	2.81	.
7	Cr	8i	13	Cr	8i	6.16	.
7	Cr	8i	14	Cr	8i	8.01	.
7	Cr	8i	15	Cr	8i	10.15	.
7	Cr	8i	16	Cr	8i	8.03	.
7	Cr	8i	17	Ni	4a	4.69	.
7	Cr	8i	18	Ni	4a	6.22	.
7	Cr	8i	19	Ni	4a	6.35	.
7	Cr	8i	20	Ni	4a	4.00	.
8	Cr	8i	9	Cr	8i	6.38	.
8	Cr	8i	10	Cr	8i	4.73	.
8	Cr	8i	11	Cr	8i	2.81	.
8	Cr	8i	12	Cr	8i	2.44	.
8	Cr	8i	13	Cr	8i	3.98	.
8	Cr	8i	14	Cr	8i	6.16	.
8	Cr	8i	15	Cr	8i	8.03	.
8	Cr	8i	16	Cr	8i	10.15	.
8	Cr	8i	17	Ni	4a	2.79	.
8	Cr	8i	18	Ni	4a	8.06	.
8	Cr	8i	19	Ni	4a	8.42	.
8	Cr	8i	20	Ni	4a	2.46	.
9	Cr	8i	10	Cr	8i	2.48	.
9	Cr	8i	11	Cr	8i	4.06	.
9	Cr	8i	12	Cr	8i	6.24	.
9	Cr	8i	13	Cr	8i	10.24	.
9	Cr	8i	14	Cr	8i	8.39	.
9	Cr	8i	15	Cr	8i	6.30	.
9	Cr	8i	16	Cr	8i	4.66	.
9	Cr	8i	17	Ni	4a	8.06	.
9	Cr	8i	18	Ni	4a	2.79	.
9	Cr	8i	19	Ni	4a	2.46	.
9	Cr	8i	20	Ni	4a	8.42	.
10	Cr	8i	11	Cr	8i	2.50	.
10	Cr	8i	12	Cr	8i	4.06	.
10	Cr	8i	13	Cr	8i	8.39	.
10	Cr	8i	14	Cr	8i	10.24	.
10	Cr	8i	15	Cr	8i	8.37	.
10	Cr	8i	16	Cr	8i	6.30	.
10	Cr	8i	17	Ni	4a	6.22	.
10	Cr	8i	18	Ni	4a	4.69	.
10	Cr	8i	19	Ni	4a	4.00	.
10	Cr	8i	20	Ni	4a	6.35	.
11	Cr	8i	12	Cr	8i	2.48	.
11	Cr	8i	13	Cr	8i	6.30	.
11	Cr	8i	14	Cr	8i	8.37	.
11	Cr	8i	15	Cr	8i	10.24	.
11	Cr	8i	16	Cr	8i	8.39	.
11	Cr	8i	17	Ni	4a	4.00	.
11	Cr	8i	18	Ni	4a	6.35	.
11	Cr	8i	19	Ni	4a	6.22	.
11	Cr	8i	20	Ni	4a	4.69	.
12	Cr	8i	13	Cr	8i	4.66	.
12	Cr	8i	14	Cr	8i	6.30	.
12	Cr	8i	15	Cr	8i	8.39	.
12	Cr	8i	16	Cr	8i	10.24	.
12	Cr	8i	17	Ni	4a	2.46	.
12	Cr	8i	18	Ni	4a	8.42	.
12	Cr	8i	19	Ni	4a	8.06	.
12	Cr	8i	20	Ni	4a	2.79	.
13	Cr	8i	14	Cr	8i	2.48	.
13	Cr	8i	15	Cr	8i	4.06	.
13	Cr	8i	16	Cr	8i	6.24	.
13	Cr	8i	17	Ni	4a	2.79	.
13	Cr	8i	18	Ni	4a	8.06	.
13	Cr	8i	19	Ni	4a	8.42	.
13	Cr	8i	20	Ni	4a	2.46	.
14	Cr	8i	15	Cr	8i	2.50	.
14	Cr	8i	16	Cr	8i	4.06	.
14	Cr	8i	17	Ni	4a	4.69	.
14	Cr	8i	18	Ni	4a	6.22	.
14	Cr	8i	19	Ni	4a	6.35	.
14	Cr	8i	20	Ni	4a	4.00	.
15	Cr	8i	16	Cr	8i	2.48	.
15	Cr	8i	17	Ni	4a	6.35	.
15	Cr	8i	18	Ni	4a	4.00	.
15	Cr	8i	19	Ni	4a	4.69	.
15	Cr	8i	20	Ni	4a	6.22	.
16	Cr	8i	17	Ni	4a	8.42	.
16	Cr	8i	18	Ni	4a	2.46	.
16	Cr	8i	19	Ni	4a	2.79	.
16	Cr	8i	20	Ni	4a	8.06	.
17	Ni	4a	18	Ni	4a	10.24	.
17	Ni	4a	19	Ni	4a	10.15	.
17	Ni	4a	20	Ni	4a	2.44	.
18	Ni	4a	19	Ni	4a	2.44	.
18	Ni	4a	20	Ni	4a	10.15	.
19	Ni	4a	20	Ni	4a	10.24	.

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:

Cr4Ni

ID:

MMD-3786

Explore database:

Compounds with the same formula: Cr4Ni (1 entry found)

Compounds with the same elements: Cr-Ni (13 entries found)

Space group:

Crystal system

orthorhombic

Space group number

69

Hermann-Mauguin

Fmmm

Hall

-F 2 2

Point group

mmm

Structure data:

Normalized formula

Cr4Ni

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)

2.8969

b (Å)

3.9191

c (Å)

20.0968

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

228.158

Density (g/cm3)

7.764

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

39.0 meV/atom

Formation energy above hull

47.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr4Ni

1 entry found

Compounds with the same elements: Cr-Ni

13 entries found

Magnetic properties:

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)

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

Materials Project: mp-1226243

Cr₄Ni

Compounds with the same formula: Cr₄Ni (1 entry found)

Cr₄Ni

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₄Ni

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)