Material:

CoAsSe

ID:

MMD-2005

Explore database:

Compounds with the same formula: CoAsSe (3 entries found)
Compounds with the same elements: Co-As-Se (3 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

61

Hermann-Mauguin

Pbca

Hall

-P 2ac 2ab

Point group

mmm

Structure data:

Normalized formula

CoAsSe

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.7736

b (Å)

5.8612

c (Å)

11.5309

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

390.208

Density (g/cm3)

7.245

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-362.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: CoAsSe

3 entries found

Compounds with the same elements: Co-As-Se

3 entries found

Binary compounds in Co-As system

9 entries found

Binary compounds in Co-Se system

11 entries found

Binary compounds in As-Se system

No 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 8c 0.002516 0.175264 0.372774 -0.00 . .
2 Co 8c 0.502516 0.324736 0.627226 -0.00 . .
3 Co 8c 0.997484 0.675264 0.127226 -0.00 . .
4 Co 8c 0.497484 0.824736 0.872774 -0.00 . .
5 Co 8c 0.997484 0.824736 0.627226 -0.00 . .
6 Co 8c 0.497484 0.675264 0.372774 -0.00 . .
7 Co 8c 0.002516 0.324736 0.872774 -0.00 . .
8 Co 8c 0.502516 0.175264 0.127226 -0.00 . .
9 As 8c 0.366347 0.315489 0.435109 0.00 . .
10 As 8c 0.866347 0.184511 0.564891 0.00 . .
11 As 8c 0.633653 0.815489 0.064891 0.00 . .
12 As 8c 0.133653 0.684511 0.935109 0.00 . .
13 As 8c 0.633653 0.684511 0.564891 0.00 . .
14 As 8c 0.133653 0.815489 0.435109 0.00 . .
15 As 8c 0.366347 0.184511 0.935109 0.00 . .
16 As 8c 0.866347 0.315489 0.064891 0.00 . .
17 Se 8c 0.121960 0.057245 0.180279 -0.00 . .
18 Se 8c 0.621960 0.442755 0.819721 -0.00 . .
19 Se 8c 0.878040 0.557245 0.319721 -0.00 . .
20 Se 8c 0.378040 0.942755 0.680279 -0.00 . .
21 Se 8c 0.878040 0.942755 0.819721 -0.00 . .
22 Se 8c 0.378040 0.557245 0.180279 -0.00 . .
23 Se 8c 0.121960 0.442755 0.680279 -0.00 . .
24 Se 8c 0.621960 0.057245 0.319721 -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 8c 2 Co 8c 4.21 .
1 Co 8c 3 Co 8c 4.08 .
1 Co 8c 4 Co 8c 6.75 .
1 Co 8c 5 Co 8c 3.58 .
1 Co 8c 6 Co 8c 4.09 .
1 Co 8c 7 Co 8c 5.83 .
1 Co 8c 8 Co 8c 4.04 .
1 Co 8c 9 As 8c 2.37 .
1 Co 8c 10 As 8c 2.35 .
1 Co 8c 11 As 8c 4.65 .
1 Co 8c 12 As 8c 5.86 .
1 Co 8c 13 As 8c 4.21 .
1 Co 8c 14 As 8c 2.35 .
1 Co 8c 15 As 8c 5.47 .
1 Co 8c 16 As 8c 3.73 .
1 Co 8c 17 Se 8c 2.43 .
1 Co 8c 18 Se 8c 5.82 .
1 Co 8c 19 Se 8c 2.43 .
1 Co 8c 20 Se 8c 4.37 .
1 Co 8c 21 Se 8c 5.38 .
1 Co 8c 22 Se 8c 3.83 .
1 Co 8c 23 Se 8c 3.94 .
1 Co 8c 24 Se 8c 2.38 .
2 Co 8c 3 Co 8c 6.75 .
2 Co 8c 4 Co 8c 4.08 .
2 Co 8c 5 Co 8c 4.09 .
2 Co 8c 6 Co 8c 3.58 .
2 Co 8c 7 Co 8c 4.04 .
2 Co 8c 8 Co 8c 5.83 .
2 Co 8c 9 As 8c 2.35 .
2 Co 8c 10 As 8c 2.37 .
2 Co 8c 11 As 8c 5.86 .
2 Co 8c 12 As 8c 4.65 .
2 Co 8c 13 As 8c 2.35 .
2 Co 8c 14 As 8c 4.21 .
2 Co 8c 15 As 8c 3.73 .
2 Co 8c 16 As 8c 5.47 .
2 Co 8c 17 Se 8c 5.82 .
2 Co 8c 18 Se 8c 2.43 .
2 Co 8c 19 Se 8c 4.37 .
2 Co 8c 20 Se 8c 2.43 .
2 Co 8c 21 Se 8c 3.83 .
2 Co 8c 22 Se 8c 5.38 .
2 Co 8c 23 Se 8c 2.38 .
2 Co 8c 24 Se 8c 3.94 .
3 Co 8c 4 Co 8c 4.21 .
3 Co 8c 5 Co 8c 5.83 .
3 Co 8c 6 Co 8c 4.04 .
3 Co 8c 7 Co 8c 3.58 .
3 Co 8c 8 Co 8c 4.09 .
3 Co 8c 9 As 8c 4.65 .
3 Co 8c 10 As 8c 5.86 .
3 Co 8c 11 As 8c 2.37 .
3 Co 8c 12 As 8c 2.35 .
3 Co 8c 13 As 8c 5.47 .
3 Co 8c 14 As 8c 3.73 .
3 Co 8c 15 As 8c 4.21 .
3 Co 8c 16 As 8c 2.35 .
3 Co 8c 17 Se 8c 2.43 .
3 Co 8c 18 Se 8c 4.37 .
3 Co 8c 19 Se 8c 2.43 .
3 Co 8c 20 Se 8c 5.82 .
3 Co 8c 21 Se 8c 3.94 .
3 Co 8c 22 Se 8c 2.38 .
3 Co 8c 23 Se 8c 5.38 .
3 Co 8c 24 Se 8c 3.83 .
4 Co 8c 5 Co 8c 4.04 .
4 Co 8c 6 Co 8c 5.83 .
4 Co 8c 7 Co 8c 4.09 .
4 Co 8c 8 Co 8c 3.58 .
4 Co 8c 9 As 8c 5.86 .
4 Co 8c 10 As 8c 4.65 .
4 Co 8c 11 As 8c 2.35 .
4 Co 8c 12 As 8c 2.37 .
4 Co 8c 13 As 8c 3.73 .
4 Co 8c 14 As 8c 5.47 .
4 Co 8c 15 As 8c 2.35 .
4 Co 8c 16 As 8c 4.21 .
4 Co 8c 17 Se 8c 4.37 .
4 Co 8c 18 Se 8c 2.43 .
4 Co 8c 19 Se 8c 5.82 .
4 Co 8c 20 Se 8c 2.43 .
4 Co 8c 21 Se 8c 2.38 .
4 Co 8c 22 Se 8c 3.94 .
4 Co 8c 23 Se 8c 3.83 .
4 Co 8c 24 Se 8c 5.38 .
5 Co 8c 6 Co 8c 4.21 .
5 Co 8c 7 Co 8c 4.08 .
5 Co 8c 8 Co 8c 6.75 .
5 Co 8c 9 As 8c 4.21 .
5 Co 8c 10 As 8c 2.35 .
5 Co 8c 11 As 8c 5.47 .
5 Co 8c 12 As 8c 3.73 .
5 Co 8c 13 As 8c 2.37 .
5 Co 8c 14 As 8c 2.35 .
5 Co 8c 15 As 8c 4.65 .
5 Co 8c 16 As 8c 5.86 .
5 Co 8c 17 Se 8c 5.38 .
5 Co 8c 18 Se 8c 3.83 .
5 Co 8c 19 Se 8c 3.94 .
5 Co 8c 20 Se 8c 2.38 .
5 Co 8c 21 Se 8c 2.43 .
5 Co 8c 22 Se 8c 5.82 .
5 Co 8c 23 Se 8c 2.43 .
5 Co 8c 24 Se 8c 4.37 .
6 Co 8c 7 Co 8c 6.75 .
6 Co 8c 8 Co 8c 4.08 .
6 Co 8c 9 As 8c 2.35 .
6 Co 8c 10 As 8c 4.21 .
6 Co 8c 11 As 8c 3.73 .
6 Co 8c 12 As 8c 5.47 .
6 Co 8c 13 As 8c 2.35 .
6 Co 8c 14 As 8c 2.37 .
6 Co 8c 15 As 8c 5.86 .
6 Co 8c 16 As 8c 4.65 .
6 Co 8c 17 Se 8c 3.83 .
6 Co 8c 18 Se 8c 5.38 .
6 Co 8c 19 Se 8c 2.38 .
6 Co 8c 20 Se 8c 3.94 .
6 Co 8c 21 Se 8c 5.82 .
6 Co 8c 22 Se 8c 2.43 .
6 Co 8c 23 Se 8c 4.37 .
6 Co 8c 24 Se 8c 2.43 .
7 Co 8c 8 Co 8c 4.21 .
7 Co 8c 9 As 8c 5.47 .
7 Co 8c 10 As 8c 3.73 .
7 Co 8c 11 As 8c 4.21 .
7 Co 8c 12 As 8c 2.35 .
7 Co 8c 13 As 8c 4.65 .
7 Co 8c 14 As 8c 5.86 .
7 Co 8c 15 As 8c 2.37 .
7 Co 8c 16 As 8c 2.35 .
7 Co 8c 17 Se 8c 3.94 .
7 Co 8c 18 Se 8c 2.38 .
7 Co 8c 19 Se 8c 5.38 .
7 Co 8c 20 Se 8c 3.83 .
7 Co 8c 21 Se 8c 2.43 .
7 Co 8c 22 Se 8c 4.37 .
7 Co 8c 23 Se 8c 2.43 .
7 Co 8c 24 Se 8c 5.82 .
8 Co 8c 9 As 8c 3.73 .
8 Co 8c 10 As 8c 5.47 .
8 Co 8c 11 As 8c 2.35 .
8 Co 8c 12 As 8c 4.21 .
8 Co 8c 13 As 8c 5.86 .
8 Co 8c 14 As 8c 4.65 .
8 Co 8c 15 As 8c 2.35 .
8 Co 8c 16 As 8c 2.37 .
8 Co 8c 17 Se 8c 2.38 .
8 Co 8c 18 Se 8c 3.94 .
8 Co 8c 19 Se 8c 3.83 .
8 Co 8c 20 Se 8c 5.38 .
8 Co 8c 21 Se 8c 4.37 .
8 Co 8c 22 Se 8c 2.43 .
8 Co 8c 23 Se 8c 5.82 .
8 Co 8c 24 Se 8c 2.43 .
9 As 8c 10 As 8c 3.34 .
9 As 8c 11 As 8c 5.40 .
9 As 8c 12 As 8c 6.30 .
9 As 8c 13 As 8c 3.05 .
9 As 8c 14 As 8c 3.22 .
9 As 8c 15 As 8c 5.82 .
9 As 8c 16 As 8c 5.15 .
9 As 8c 17 Se 8c 3.59 .
9 As 8c 18 Se 8c 4.73 .
9 As 8c 19 Se 8c 3.42 .
9 As 8c 20 Se 8c 3.57 .
9 As 8c 21 Se 8c 5.69 .
9 As 8c 22 Se 8c 3.26 .
9 As 8c 23 Se 8c 3.25 .
9 As 8c 24 Se 8c 2.50 .
10 As 8c 11 As 8c 6.30 .
10 As 8c 12 As 8c 5.40 .
10 As 8c 13 As 8c 3.22 .
10 As 8c 14 As 8c 3.05 .
10 As 8c 15 As 8c 5.15 .
10 As 8c 16 As 8c 5.82 .
10 As 8c 17 Se 8c 4.73 .
10 As 8c 18 Se 8c 3.59 .
10 As 8c 19 Se 8c 3.57 .
10 As 8c 20 Se 8c 3.42 .
10 As 8c 21 Se 8c 3.26 .
10 As 8c 22 Se 8c 5.69 .
10 As 8c 23 Se 8c 2.50 .
10 As 8c 24 Se 8c 3.25 .
11 As 8c 12 As 8c 3.34 .
11 As 8c 13 As 8c 5.82 .
11 As 8c 14 As 8c 5.15 .
11 As 8c 15 As 8c 3.05 .
11 As 8c 16 As 8c 3.22 .
11 As 8c 17 Se 8c 3.42 .
11 As 8c 18 Se 8c 3.57 .
11 As 8c 19 Se 8c 3.59 .
11 As 8c 20 Se 8c 4.73 .
11 As 8c 21 Se 8c 3.25 .
11 As 8c 22 Se 8c 2.50 .
11 As 8c 23 Se 8c 5.69 .
11 As 8c 24 Se 8c 3.26 .
12 As 8c 13 As 8c 5.15 .
12 As 8c 14 As 8c 5.82 .
12 As 8c 15 As 8c 3.22 .
12 As 8c 16 As 8c 3.05 .
12 As 8c 17 Se 8c 3.57 .
12 As 8c 18 Se 8c 3.42 .
12 As 8c 19 Se 8c 4.73 .
12 As 8c 20 Se 8c 3.59 .
12 As 8c 21 Se 8c 2.50 .
12 As 8c 22 Se 8c 3.25 .
12 As 8c 23 Se 8c 3.26 .
12 As 8c 24 Se 8c 5.69 .
13 As 8c 14 As 8c 3.34 .
13 As 8c 15 As 8c 5.40 .
13 As 8c 16 As 8c 6.30 .
13 As 8c 17 Se 8c 5.69 .
13 As 8c 18 Se 8c 3.26 .
13 As 8c 19 Se 8c 3.25 .
13 As 8c 20 Se 8c 2.50 .
13 As 8c 21 Se 8c 3.59 .
13 As 8c 22 Se 8c 4.73 .
13 As 8c 23 Se 8c 3.42 .
13 As 8c 24 Se 8c 3.57 .
14 As 8c 15 As 8c 6.30 .
14 As 8c 16 As 8c 5.40 .
14 As 8c 17 Se 8c 3.26 .
14 As 8c 18 Se 8c 5.69 .
14 As 8c 19 Se 8c 2.50 .
14 As 8c 20 Se 8c 3.25 .
14 As 8c 21 Se 8c 4.73 .
14 As 8c 22 Se 8c 3.59 .
14 As 8c 23 Se 8c 3.57 .
14 As 8c 24 Se 8c 3.42 .
15 As 8c 16 As 8c 3.34 .
15 As 8c 17 Se 8c 3.25 .
15 As 8c 18 Se 8c 2.50 .
15 As 8c 19 Se 8c 5.69 .
15 As 8c 20 Se 8c 3.26 .
15 As 8c 21 Se 8c 3.42 .
15 As 8c 22 Se 8c 3.57 .
15 As 8c 23 Se 8c 3.59 .
15 As 8c 24 Se 8c 4.73 .
16 As 8c 17 Se 8c 2.50 .
16 As 8c 18 Se 8c 3.25 .
16 As 8c 19 Se 8c 3.26 .
16 As 8c 20 Se 8c 5.69 .
16 As 8c 21 Se 8c 3.57 .
16 As 8c 22 Se 8c 3.42 .
16 As 8c 23 Se 8c 4.73 .
16 As 8c 24 Se 8c 3.59 .
17 Se 8c 18 Se 8c 5.54 .
17 Se 8c 19 Se 8c 3.63 .
17 Se 8c 20 Se 8c 5.99 .
17 Se 8c 21 Se 8c 4.44 .
17 Se 8c 22 Se 8c 3.28 .
17 Se 8c 23 Se 8c 6.19 .
17 Se 8c 24 Se 8c 3.30 .
18 Se 8c 19 Se 8c 5.99 .
18 Se 8c 20 Se 8c 3.63 .
18 Se 8c 21 Se 8c 3.28 .
18 Se 8c 22 Se 8c 4.44 .
18 Se 8c 23 Se 8c 3.30 .
18 Se 8c 24 Se 8c 6.19 .
19 Se 8c 20 Se 8c 5.54 .
19 Se 8c 21 Se 8c 6.19 .
19 Se 8c 22 Se 8c 3.30 .
19 Se 8c 23 Se 8c 4.44 .
19 Se 8c 24 Se 8c 3.28 .
20 Se 8c 21 Se 8c 3.30 .
20 Se 8c 22 Se 8c 6.19 .
20 Se 8c 23 Se 8c 3.28 .
20 Se 8c 24 Se 8c 4.44 .
21 Se 8c 22 Se 8c 5.54 .
21 Se 8c 23 Se 8c 3.63 .
21 Se 8c 24 Se 8c 5.99 .
22 Se 8c 23 Se 8c 5.99 .
22 Se 8c 24 Se 8c 3.63 .
23 Se 8c 24 Se 8c 5.54 .
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-505511
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