Material:

CrAs

ID:

MMD-3694

Explore database:

Compounds with the same formula: CrAs (2 entries found)
Compounds with the same elements: Cr-As (9 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

CrAs

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.6870

b (Å)

3.5692

c (Å)

6.2879

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

127.633

Density (g/cm3)

6.605

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-185.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrAs

2 entries found

Compounds with the same elements: Cr-As

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.71 μB/cell

Averaged magnetic moment

1.21 μB/atom

Magnetic polarization, Js = μ0Ms

0.89 T (= 708.2 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 4c 0.750000 0.997984 0.215550 2.34 . .
2 Cr 4c 0.250000 0.002016 0.784450 2.34 . .
3 Cr 4c 0.750000 0.497984 0.284450 2.34 . .
4 Cr 4c 0.250000 0.502016 0.715550 2.34 . .
5 As 4c 0.750000 0.786216 0.579784 -0.14 . .
6 As 4c 0.250000 0.213784 0.420216 -0.14 . .
7 As 4c 0.750000 0.286216 0.920216 -0.14 . .
8 As 4c 0.250000 0.713784 0.079784 -0.14 . .
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 4c 2 Cr 4c 3.93 .
1 Cr 4c 3 Cr 4c 1.84 .
1 Cr 4c 4 Cr 4c 4.59 .
1 Cr 4c 5 As 4c 2.41 .
1 Cr 4c 6 As 4c 3.21 .
1 Cr 4c 7 As 4c 2.12 .
1 Cr 4c 8 As 4c 3.14 .
2 Cr 4c 3 Cr 4c 4.59 .
2 Cr 4c 4 Cr 4c 1.84 .
2 Cr 4c 5 As 4c 3.21 .
2 Cr 4c 6 As 4c 2.41 .
2 Cr 4c 7 As 4c 3.14 .
2 Cr 4c 8 As 4c 2.12 .
3 Cr 4c 4 Cr 4c 3.93 .
3 Cr 4c 5 As 4c 2.12 .
3 Cr 4c 6 As 4c 3.14 .
3 Cr 4c 7 As 4c 2.41 .
3 Cr 4c 8 As 4c 3.21 .
4 Cr 4c 5 As 4c 3.14 .
4 Cr 4c 6 As 4c 2.12 .
4 Cr 4c 7 As 4c 3.21 .
4 Cr 4c 8 As 4c 2.41 .
5 As 4c 6 As 4c 3.38 .
5 As 4c 7 As 4c 2.79 .
5 As 4c 8 As 4c 4.25 .
6 As 4c 7 As 4c 4.25 .
6 As 4c 8 As 4c 2.79 .
7 As 4c 8 As 4c 3.38 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-20717
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