Material:

CoAs2

ID:

MMD-1406

Explore database:

Compounds with the same formula: CoAs2 (2 entries found)
Compounds with the same elements: Co-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

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

CoAs2

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)

5.9383

b (Å)

5.8912

c (Å)

5.9937

α (deg.)

90.000

β (deg.)

116.003

γ (deg.)

90.000

Volume (Å3)

188.457

Density (g/cm3)

7.358

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-307.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CoAs2

2 entries found

Compounds with the same elements: Co-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 Co 4e 0.271824 0.999505 0.285563 0.00 . .
2 Co 4e 0.728176 0.499505 0.214437 0.00 . .
3 Co 4e 0.728176 0.000495 0.714437 0.00 . .
4 Co 4e 0.271824 0.500495 0.785563 0.00 . .
5 As 4e 0.343072 0.636095 0.174570 -0.00 . .
6 As 4e 0.656928 0.136095 0.325430 -0.00 . .
7 As 4e 0.656928 0.363905 0.825430 -0.00 . .
8 As 4e 0.343072 0.863905 0.674570 -0.00 . .
9 As 4e 0.153399 0.366027 0.367892 -0.00 . .
10 As 4e 0.846601 0.866027 0.132108 -0.00 . .
11 As 4e 0.846601 0.633973 0.632108 -0.00 . .
12 As 4e 0.153399 0.133973 0.867892 -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 Co 4e 2 Co 4e 4.15 .
1 Co 4e 3 Co 4e 2.80 .
1 Co 4e 4 Co 4e 4.20 .
1 Co 4e 5 As 4e 2.33 .
1 Co 4e 6 As 4e 2.34 .
1 Co 4e 7 As 4e 3.72 .
1 Co 4e 8 As 4e 2.32 .
1 Co 4e 9 As 4e 2.39 .
1 Co 4e 10 As 4e 2.41 .
1 Co 4e 11 As 4e 3.79 .
1 Co 4e 12 As 4e 2.42 .
2 Co 4e 3 Co 4e 4.20 .
2 Co 4e 4 Co 4e 2.80 .
2 Co 4e 5 As 4e 2.34 .
2 Co 4e 6 As 4e 2.33 .
2 Co 4e 7 As 4e 2.32 .
2 Co 4e 8 As 4e 3.72 .
2 Co 4e 9 As 4e 2.41 .
2 Co 4e 10 As 4e 2.39 .
2 Co 4e 11 As 4e 2.42 .
2 Co 4e 12 As 4e 3.79 .
3 Co 4e 4 Co 4e 4.15 .
3 Co 4e 5 As 4e 3.72 .
3 Co 4e 6 As 4e 2.32 .
3 Co 4e 7 As 4e 2.33 .
3 Co 4e 8 As 4e 2.34 .
3 Co 4e 9 As 4e 3.79 .
3 Co 4e 10 As 4e 2.42 .
3 Co 4e 11 As 4e 2.39 .
3 Co 4e 12 As 4e 2.41 .
4 Co 4e 5 As 4e 2.32 .
4 Co 4e 6 As 4e 3.72 .
4 Co 4e 7 As 4e 2.34 .
4 Co 4e 8 As 4e 2.33 .
4 Co 4e 9 As 4e 2.42 .
4 Co 4e 10 As 4e 3.79 .
4 Co 4e 11 As 4e 2.41 .
4 Co 4e 12 As 4e 2.39 .
5 As 4e 6 As 4e 3.39 .
5 As 4e 7 As 4e 3.72 .
5 As 4e 8 As 4e 3.28 .
5 As 4e 9 As 4e 2.51 .
5 As 4e 10 As 4e 3.15 .
5 As 4e 11 As 4e 3.04 .
5 As 4e 12 As 4e 3.38 .
6 As 4e 7 As 4e 3.28 .
6 As 4e 8 As 4e 3.72 .
6 As 4e 9 As 4e 3.15 .
6 As 4e 10 As 4e 2.51 .
6 As 4e 11 As 4e 3.38 .
6 As 4e 12 As 4e 3.04 .
7 As 4e 8 As 4e 3.39 .
7 As 4e 9 As 4e 3.04 .
7 As 4e 10 As 4e 3.38 .
7 As 4e 11 As 4e 2.51 .
7 As 4e 12 As 4e 3.15 .
8 As 4e 9 As 4e 3.38 .
8 As 4e 10 As 4e 3.04 .
8 As 4e 11 As 4e 3.15 .
8 As 4e 12 As 4e 2.51 .
9 As 4e 10 As 4e 3.43 .
9 As 4e 11 As 4e 3.29 .
9 As 4e 12 As 4e 3.29 .
10 As 4e 11 As 4e 3.29 .
10 As 4e 12 As 4e 3.29 .
11 As 4e 12 As 4e 3.43 .
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-2715
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