Material:

CrAs2

ID:

MMD-3684

Explore database:

Compounds with the same formula: CrAs2 (1 entry 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

CrAs2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

8.9219

b (Å)

3.2266

c (Å)

7.4264

α (deg.)

90.000

β (deg.)

119.870

γ (deg.)

90.000

Volume (Å3)

185.383

Density (g/cm3)

7.232

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-116.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrAs2

1 entry found

Compounds with the same elements: Cr-As

9 entries found

Magnetic properties:

DFT calculations (details)

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)
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 (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 4i 0.847111 0.000000 0.300210 -0.00 . .
2 Cr 4i 0.152889 0.000000 0.699790 -0.00 . .
3 Cr 4i 0.347111 0.500000 0.300210 0.00 . .
4 Cr 4i 0.652889 0.500000 0.699790 0.00 . .
5 As 4i 0.096314 0.500000 0.394534 -0.00 . .
6 As 4i 0.903686 0.500000 0.605466 -0.00 . .
7 As 4i 0.650226 0.500000 0.036910 0.00 . .
8 As 4i 0.349774 0.500000 0.963090 0.00 . .
9 As 4i 0.596314 0.000000 0.394534 -0.00 . .
10 As 4i 0.403686 0.000000 0.605466 -0.00 . .
11 As 4i 0.150226 0.000000 0.036910 0.00 . .
12 As 4i 0.849774 0.000000 0.963090 0.00 . .
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 4i 2 Cr 4i 2.86 .
1 Cr 4i 3 Cr 4i 4.74 .
1 Cr 4i 4 Cr 4i 4.22 .
1 Cr 4i 5 As 4i 2.55 .
1 Cr 4i 6 As 4i 2.62 .
1 Cr 4i 7 As 4i 2.47 .
1 Cr 4i 8 As 4i 4.18 .
1 Cr 4i 9 As 4i 2.66 .
1 Cr 4i 10 As 4i 4.31 .
1 Cr 4i 11 As 4i 4.05 .
1 Cr 4i 12 As 4i 2.52 .
2 Cr 4i 3 Cr 4i 4.22 .
2 Cr 4i 4 Cr 4i 4.74 .
2 Cr 4i 5 As 4i 2.62 .
2 Cr 4i 6 As 4i 2.55 .
2 Cr 4i 7 As 4i 4.18 .
2 Cr 4i 8 As 4i 2.47 .
2 Cr 4i 9 As 4i 4.31 .
2 Cr 4i 10 As 4i 2.66 .
2 Cr 4i 11 As 4i 2.52 .
2 Cr 4i 12 As 4i 4.05 .
3 Cr 4i 4 Cr 4i 2.86 .
3 Cr 4i 5 As 4i 2.66 .
3 Cr 4i 6 As 4i 4.31 .
3 Cr 4i 7 As 4i 4.05 .
3 Cr 4i 8 As 4i 2.52 .
3 Cr 4i 9 As 4i 2.55 .
3 Cr 4i 10 As 4i 2.62 .
3 Cr 4i 11 As 4i 2.47 .
3 Cr 4i 12 As 4i 4.18 .
4 Cr 4i 5 As 4i 4.31 .
4 Cr 4i 6 As 4i 2.66 .
4 Cr 4i 7 As 4i 2.52 .
4 Cr 4i 8 As 4i 4.05 .
4 Cr 4i 9 As 4i 2.62 .
4 Cr 4i 10 As 4i 2.55 .
4 Cr 4i 11 As 4i 4.18 .
4 Cr 4i 12 As 4i 2.47 .
5 As 4i 6 As 4i 2.84 .
5 As 4i 7 As 4i 3.52 .
5 As 4i 8 As 4i 3.66 .
5 As 4i 9 As 4i 4.74 .
5 As 4i 10 As 4i 2.88 .
5 As 4i 11 As 4i 3.34 .
5 As 4i 12 As 4i 3.27 .
6 As 4i 7 As 4i 3.66 .
6 As 4i 8 As 4i 3.52 .
6 As 4i 9 As 4i 2.88 .
6 As 4i 10 As 4i 4.74 .
6 As 4i 11 As 4i 3.27 .
6 As 4i 12 As 4i 3.34 .
7 As 4i 8 As 4i 2.45 .
7 As 4i 9 As 4i 3.34 .
7 As 4i 10 As 4i 3.27 .
7 As 4i 11 As 4i 4.74 .
7 As 4i 12 As 4i 2.65 .
8 As 4i 9 As 4i 3.27 .
8 As 4i 10 As 4i 3.34 .
8 As 4i 11 As 4i 2.65 .
8 As 4i 12 As 4i 4.74 .
9 As 4i 10 As 4i 2.84 .
9 As 4i 11 As 4i 3.52 .
9 As 4i 12 As 4i 3.66 .
10 As 4i 11 As 4i 3.66 .
10 As 4i 12 As 4i 3.52 .
11 As 4i 12 As 4i 2.45 .
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-15681
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