Material:

Cr5NiAs3

ID:

MMD-3296

Explore database:

Compounds with the same formula: Cr5NiAs3 (1 entry found)
Compounds with the same elements: Cr-Ni-As (2 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Cr5NiAs3

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.6482

b (Å)

11.1376

c (Å)

6.2820

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

255.253

Density (g/cm3)

7.071

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-57.8 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Cr5NiAs3

1 entry found

Compounds with the same elements: Cr-Ni-As

2 entries found

Binary compounds in Cr-Ni system

13 entries found

Binary compounds in Cr-As system

9 entries found

Binary compounds in Ni-As system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.78 μB/cell

Averaged magnetic moment

0.60 μB/atom

Magnetic polarization, Js = μ0Ms

0.49 T (= 389.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

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 (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 2b 0.598292 0.000000 0.500000 2.81 . .
2 Cr 2b 0.198436 0.206922 0.500000 2.72 . .
3 Cr 4e 0.698436 0.293078 0.500000 2.72 . .
4 Cr 4e 0.373863 0.376497 0.000000 -1.73 . .
5 Cr 4e 0.873863 0.123503 0.000000 -1.73 . .
6 Cr 4e 0.098292 0.500000 0.500000 2.81 . .
7 Cr 4d 0.698436 0.706922 0.500000 2.72 . .
8 Cr 4d 0.198436 0.793078 0.500000 2.72 . .
9 Cr 4d 0.873863 0.876497 0.000000 -1.73 . .
10 Cr 4d 0.373863 0.623503 0.000000 -1.73 . .
11 Ni 2a 0.254793 0.000000 0.000000 0.14 . .
12 Ni 2a 0.754793 0.500000 0.000000 0.14 . .
13 As 4d 0.994304 0.334444 0.000000 -0.05 . .
14 As 4d 0.494304 0.165556 0.000000 -0.05 . .
15 As 4d 0.013609 0.000000 0.500000 0.01 . .
16 As 4d 0.494304 0.834444 0.000000 -0.05 . .
17 As 2b 0.994304 0.665556 0.000000 -0.05 . .
18 As 2b 0.513609 0.500000 0.500000 0.01 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Cr 2b 2 Cr 2b 2.73 .
1 Cr 2b 3 Cr 4e 3.28 .
1 Cr 2b 4 Cr 4e 5.30 .
1 Cr 2b 5 Cr 4e 3.57 .
1 Cr 2b 6 Cr 4e 5.86 .
1 Cr 2b 7 Cr 4d 3.28 .
1 Cr 2b 8 Cr 4d 2.73 .
1 Cr 2b 9 Cr 4d 3.57 .
1 Cr 2b 10 Cr 4d 5.30 .
1 Cr 2b 11 Ni 2a 3.38 .
1 Cr 2b 12 Ni 2a 6.42 .
1 Cr 2b 13 As 4d 5.08 .
1 Cr 2b 14 As 4d 3.66 .
1 Cr 2b 15 As 4d 1.52 .
1 Cr 2b 16 As 4d 3.66 .
1 Cr 2b 17 As 2b 5.08 .
1 Cr 2b 18 As 2b 5.58 .
2 Cr 2b 3 Cr 4e 2.06 .
2 Cr 2b 4 Cr 4e 3.72 .
2 Cr 2b 5 Cr 4e 3.48 .
2 Cr 2b 6 Cr 4e 3.28 .
2 Cr 2b 7 Cr 4d 5.86 .
2 Cr 2b 8 Cr 4d 4.61 .
2 Cr 2b 9 Cr 4d 4.98 .
2 Cr 2b 10 Cr 4d 5.64 .
2 Cr 2b 11 Ni 2a 3.90 .
2 Cr 2b 12 Ni 2a 4.81 .
2 Cr 2b 13 As 4d 3.53 .
2 Cr 2b 14 As 4d 3.35 .
2 Cr 2b 15 As 4d 2.40 .
2 Cr 2b 16 As 4d 5.31 .
2 Cr 2b 17 As 2b 6.04 .
2 Cr 2b 18 As 2b 3.46 .
3 Cr 4e 4 Cr 4e 3.48 .
3 Cr 4e 5 Cr 4e 3.72 .
3 Cr 4e 6 Cr 4e 2.73 .
3 Cr 4e 7 Cr 4d 4.61 .
3 Cr 4e 8 Cr 4d 5.86 .
3 Cr 4e 9 Cr 4d 5.64 .
3 Cr 4e 10 Cr 4d 4.98 .
3 Cr 4e 11 Ni 2a 4.81 .
3 Cr 4e 12 Ni 2a 3.90 .
3 Cr 4e 13 As 4d 3.35 .
3 Cr 4e 14 As 4d 3.53 .
3 Cr 4e 15 As 4d 3.46 .
3 Cr 4e 16 As 4d 6.04 .
3 Cr 4e 17 As 2b 5.31 .
3 Cr 4e 18 As 2b 2.40 .
4 Cr 4e 5 Cr 4e 3.36 .
4 Cr 4e 6 Cr 4e 3.57 .
4 Cr 4e 7 Cr 4d 4.98 .
4 Cr 4e 8 Cr 4d 5.64 .
4 Cr 4e 9 Cr 4d 5.86 .
4 Cr 4e 10 Cr 4d 2.75 .
4 Cr 4e 11 Ni 2a 4.22 .
4 Cr 4e 12 Ni 2a 1.96 .
4 Cr 4e 13 As 4d 1.46 .
4 Cr 4e 14 As 4d 2.39 .
4 Cr 4e 15 As 4d 5.40 .
4 Cr 4e 16 As 4d 5.12 .
4 Cr 4e 17 As 2b 3.50 .
4 Cr 4e 18 As 2b 3.47 .
5 Cr 4e 6 Cr 4e 5.30 .
5 Cr 4e 7 Cr 4d 5.64 .
5 Cr 4e 8 Cr 4d 4.98 .
5 Cr 4e 9 Cr 4d 2.75 .
5 Cr 4e 10 Cr 4d 5.86 .
5 Cr 4e 11 Ni 2a 1.96 .
5 Cr 4e 12 Ni 2a 4.22 .
5 Cr 4e 13 As 4d 2.39 .
5 Cr 4e 14 As 4d 1.46 .
5 Cr 4e 15 As 4d 3.47 .
5 Cr 4e 16 As 4d 3.50 .
5 Cr 4e 17 As 2b 5.12 .
5 Cr 4e 18 As 2b 5.40 .
6 Cr 4e 7 Cr 4d 2.73 .
6 Cr 4e 8 Cr 4d 3.28 .
6 Cr 4e 9 Cr 4d 5.30 .
6 Cr 4e 10 Cr 4d 3.57 .
6 Cr 4e 11 Ni 2a 6.42 .
6 Cr 4e 12 Ni 2a 3.38 .
6 Cr 4e 13 As 4d 3.66 .
6 Cr 4e 14 As 4d 5.08 .
6 Cr 4e 15 As 4d 5.58 .
6 Cr 4e 16 As 4d 5.08 .
6 Cr 4e 17 As 2b 3.66 .
6 Cr 4e 18 As 2b 1.52 .
7 Cr 4d 8 Cr 4d 2.06 .
7 Cr 4d 9 Cr 4d 3.72 .
7 Cr 4d 10 Cr 4d 3.48 .
7 Cr 4d 11 Ni 2a 4.81 .
7 Cr 4d 12 Ni 2a 3.90 .
7 Cr 4d 13 As 4d 5.31 .
7 Cr 4d 14 As 4d 6.04 .
7 Cr 4d 15 As 4d 3.46 .
7 Cr 4d 16 As 4d 3.53 .
7 Cr 4d 17 As 2b 3.35 .
7 Cr 4d 18 As 2b 2.40 .
8 Cr 4d 9 Cr 4d 3.48 .
8 Cr 4d 10 Cr 4d 3.72 .
8 Cr 4d 11 Ni 2a 3.90 .
8 Cr 4d 12 Ni 2a 4.81 .
8 Cr 4d 13 As 4d 6.04 .
8 Cr 4d 14 As 4d 5.31 .
8 Cr 4d 15 As 4d 2.40 .
8 Cr 4d 16 As 4d 3.35 .
8 Cr 4d 17 As 2b 3.53 .
8 Cr 4d 18 As 2b 3.46 .
9 Cr 4d 10 Cr 4d 3.36 .
9 Cr 4d 11 Ni 2a 1.96 .
9 Cr 4d 12 Ni 2a 4.22 .
9 Cr 4d 13 As 4d 5.12 .
9 Cr 4d 14 As 4d 3.50 .
9 Cr 4d 15 As 4d 3.47 .
9 Cr 4d 16 As 4d 1.46 .
9 Cr 4d 17 As 2b 2.39 .
9 Cr 4d 18 As 2b 5.40 .
10 Cr 4d 11 Ni 2a 4.22 .
10 Cr 4d 12 Ni 2a 1.96 .
10 Cr 4d 13 As 4d 3.50 .
10 Cr 4d 14 As 4d 5.12 .
10 Cr 4d 15 As 4d 5.40 .
10 Cr 4d 16 As 4d 2.39 .
10 Cr 4d 17 As 2b 1.46 .
10 Cr 4d 18 As 2b 3.47 .
11 Ni 2a 12 Ni 2a 5.86 .
11 Ni 2a 13 As 4d 3.84 .
11 Ni 2a 14 As 4d 2.04 .
11 Ni 2a 15 As 4d 3.26 .
11 Ni 2a 16 As 4d 2.04 .
11 Ni 2a 17 As 2b 3.84 .
11 Ni 2a 18 As 2b 6.46 .
12 Ni 2a 13 As 4d 2.04 .
12 Ni 2a 14 As 4d 3.84 .
12 Ni 2a 15 As 4d 6.46 .
12 Ni 2a 16 As 4d 3.84 .
12 Ni 2a 17 As 2b 2.04 .
12 Ni 2a 18 As 2b 3.26 .
13 As 4d 14 As 4d 2.62 .
13 As 4d 15 As 4d 4.87 .
13 As 4d 16 As 4d 5.86 .
13 As 4d 17 As 2b 3.69 .
13 As 4d 18 As 2b 4.04 .
14 As 4d 15 As 4d 4.04 .
14 As 4d 16 As 4d 3.69 .
14 As 4d 17 As 2b 5.86 .
14 As 4d 18 As 2b 4.87 .
15 As 4d 16 As 4d 4.04 .
15 As 4d 17 As 2b 4.87 .
15 As 4d 18 As 2b 5.86 .
16 As 4d 17 As 2b 2.62 .
16 As 4d 18 As 2b 4.87 .
17 As 2b 18 As 2b 4.04 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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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)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1226031
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