Material:

CoPSe

ID:

MMD-1718

Explore database:

Compounds with the same formula: CoPSe (2 entries found)
Compounds with the same elements: Co-P-Se (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

61

Hermann-Mauguin

Pbca

Hall

-P 2ac 2ab

Point group

mmm

Structure data:

Normalized formula

CoPSe

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)

5.6003

b (Å)

5.6830

c (Å)

11.2326

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

357.497

Density (g/cm3)

6.275

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-470.6 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: CoPSe

2 entries found

Compounds with the same elements: Co-P-Se

2 entries found

Binary compounds in Co-P system

9 entries found

Binary compounds in Co-Se system

11 entries found

Binary compounds in P-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 0.013707 0.179232 0.379981 -0.00 . .
2 Co 8c 0.013707 0.320768 0.879981 -0.00 . .
3 Co 8c 0.486293 0.679232 0.379981 -0.00 . .
4 Co 8c 0.986293 0.820768 0.620019 -0.00 . .
5 Co 8c 0.513707 0.320768 0.620019 -0.00 . .
6 Co 8c 0.486293 0.820768 0.879981 -0.00 . .
7 Co 8c 0.986293 0.679232 0.120019 -0.00 . .
8 Co 8c 0.513707 0.179232 0.120019 -0.00 . .
9 P 8c 0.628400 0.679284 0.564311 -0.00 . .
10 P 8c 0.871600 0.320716 0.064311 -0.00 . .
11 P 8c 0.371600 0.179284 0.935689 -0.00 . .
12 P 8c 0.128400 0.820716 0.435689 -0.00 . .
13 P 8c 0.128400 0.679284 0.935689 -0.00 . .
14 P 8c 0.628400 0.820716 0.064311 -0.00 . .
15 P 8c 0.871600 0.179284 0.564311 -0.00 . .
16 P 8c 0.371600 0.320716 0.435689 -0.00 . .
17 Se 8c 0.118683 0.069558 0.176859 -0.00 . .
18 Se 8c 0.618683 0.430442 0.823141 -0.00 . .
19 Se 8c 0.881317 0.569558 0.323141 -0.00 . .
20 Se 8c 0.381317 0.930442 0.676859 -0.00 . .
21 Se 8c 0.881317 0.930442 0.823141 -0.00 . .
22 Se 8c 0.381317 0.569558 0.176859 -0.00 . .
23 Se 8c 0.118683 0.430442 0.676859 -0.00 . .
24 Se 8c 0.618683 0.069558 0.323141 -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 5.67 .
1 Co 8c 3 Co 8c 3.88 .
1 Co 8c 4 Co 8c 3.38 .
1 Co 8c 5 Co 8c 3.97 .
1 Co 8c 6 Co 8c 6.53 .
1 Co 8c 7 Co 8c 4.08 .
1 Co 8c 8 Co 8c 4.05 .
1 Co 8c 9 P 8c 4.13 .
1 Co 8c 10 P 8c 3.72 .
1 Co 8c 11 P 8c 5.38 .
1 Co 8c 12 P 8c 2.23 .
1 Co 8c 13 P 8c 5.78 .
1 Co 8c 14 P 8c 4.62 .
1 Co 8c 15 P 8c 2.22 .
1 Co 8c 16 P 8c 2.25 .
1 Co 8c 17 Se 8c 2.44 .
1 Co 8c 18 Se 8c 5.63 .
1 Co 8c 19 Se 8c 2.42 .
1 Co 8c 20 Se 8c 4.17 .
1 Co 8c 21 Se 8c 5.23 .
1 Co 8c 22 Se 8c 3.79 .
1 Co 8c 23 Se 8c 3.67 .
1 Co 8c 24 Se 8c 2.39 .
2 Co 8c 3 Co 8c 6.53 .
2 Co 8c 4 Co 8c 4.08 .
2 Co 8c 5 Co 8c 4.05 .
2 Co 8c 6 Co 8c 3.88 .
2 Co 8c 7 Co 8c 3.38 .
2 Co 8c 8 Co 8c 3.97 .
2 Co 8c 9 P 8c 4.62 .
2 Co 8c 10 P 8c 2.22 .
2 Co 8c 11 P 8c 2.25 .
2 Co 8c 12 P 8c 5.78 .
2 Co 8c 13 P 8c 2.23 .
2 Co 8c 14 P 8c 4.13 .
2 Co 8c 15 P 8c 3.72 .
2 Co 8c 16 P 8c 5.38 .
2 Co 8c 17 Se 8c 3.67 .
2 Co 8c 18 Se 8c 2.39 .
2 Co 8c 19 Se 8c 5.23 .
2 Co 8c 20 Se 8c 3.79 .
2 Co 8c 21 Se 8c 2.42 .
2 Co 8c 22 Se 8c 4.17 .
2 Co 8c 23 Se 8c 2.44 .
2 Co 8c 24 Se 8c 5.63 .
3 Co 8c 4 Co 8c 3.97 .
3 Co 8c 5 Co 8c 3.38 .
3 Co 8c 6 Co 8c 5.67 .
3 Co 8c 7 Co 8c 4.05 .
3 Co 8c 8 Co 8c 4.08 .
3 Co 8c 9 P 8c 2.22 .
3 Co 8c 10 P 8c 4.62 .
3 Co 8c 11 P 8c 5.78 .
3 Co 8c 12 P 8c 2.25 .
3 Co 8c 13 P 8c 5.38 .
3 Co 8c 14 P 8c 3.72 .
3 Co 8c 15 P 8c 4.13 .
3 Co 8c 16 P 8c 2.23 .
3 Co 8c 17 Se 8c 3.79 .
3 Co 8c 18 Se 8c 5.23 .
3 Co 8c 19 Se 8c 2.39 .
3 Co 8c 20 Se 8c 3.67 .
3 Co 8c 21 Se 8c 5.63 .
3 Co 8c 22 Se 8c 2.44 .
3 Co 8c 23 Se 8c 4.17 .
3 Co 8c 24 Se 8c 2.42 .
4 Co 8c 5 Co 8c 3.88 .
4 Co 8c 6 Co 8c 4.05 .
4 Co 8c 7 Co 8c 5.67 .
4 Co 8c 8 Co 8c 6.53 .
4 Co 8c 9 P 8c 2.25 .
4 Co 8c 10 P 8c 5.78 .
4 Co 8c 11 P 8c 4.62 .
4 Co 8c 12 P 8c 2.22 .
4 Co 8c 13 P 8c 3.72 .
4 Co 8c 14 P 8c 5.38 .
4 Co 8c 15 P 8c 2.23 .
4 Co 8c 16 P 8c 4.13 .
4 Co 8c 17 Se 8c 5.23 .
4 Co 8c 18 Se 8c 3.79 .
4 Co 8c 19 Se 8c 3.67 .
4 Co 8c 20 Se 8c 2.39 .
4 Co 8c 21 Se 8c 2.44 .
4 Co 8c 22 Se 8c 5.63 .
4 Co 8c 23 Se 8c 2.42 .
4 Co 8c 24 Se 8c 4.17 .
5 Co 8c 6 Co 8c 4.08 .
5 Co 8c 7 Co 8c 6.53 .
5 Co 8c 8 Co 8c 5.67 .
5 Co 8c 9 P 8c 2.23 .
5 Co 8c 10 P 8c 5.38 .
5 Co 8c 11 P 8c 3.72 .
5 Co 8c 12 P 8c 4.13 .
5 Co 8c 13 P 8c 4.62 .
5 Co 8c 14 P 8c 5.78 .
5 Co 8c 15 P 8c 2.25 .
5 Co 8c 16 P 8c 2.22 .
5 Co 8c 17 Se 8c 5.63 .
5 Co 8c 18 Se 8c 2.44 .
5 Co 8c 19 Se 8c 4.17 .
5 Co 8c 20 Se 8c 2.42 .
5 Co 8c 21 Se 8c 3.79 .
5 Co 8c 22 Se 8c 5.23 .
5 Co 8c 23 Se 8c 2.39 .
5 Co 8c 24 Se 8c 3.67 .
6 Co 8c 7 Co 8c 3.97 .
6 Co 8c 8 Co 8c 3.38 .
6 Co 8c 9 P 8c 3.72 .
6 Co 8c 10 P 8c 4.13 .
6 Co 8c 11 P 8c 2.23 .
6 Co 8c 12 P 8c 5.38 .
6 Co 8c 13 P 8c 2.25 .
6 Co 8c 14 P 8c 2.22 .
6 Co 8c 15 P 8c 4.62 .
6 Co 8c 16 P 8c 5.78 .
6 Co 8c 17 Se 8c 4.17 .
6 Co 8c 18 Se 8c 2.42 .
6 Co 8c 19 Se 8c 5.63 .
6 Co 8c 20 Se 8c 2.44 .
6 Co 8c 21 Se 8c 2.39 .
6 Co 8c 22 Se 8c 3.67 .
6 Co 8c 23 Se 8c 3.79 .
6 Co 8c 24 Se 8c 5.23 .
7 Co 8c 8 Co 8c 3.88 .
7 Co 8c 9 P 8c 5.38 .
7 Co 8c 10 P 8c 2.23 .
7 Co 8c 11 P 8c 4.13 .
7 Co 8c 12 P 8c 3.72 .
7 Co 8c 13 P 8c 2.22 .
7 Co 8c 14 P 8c 2.25 .
7 Co 8c 15 P 8c 5.78 .
7 Co 8c 16 P 8c 4.62 .
7 Co 8c 17 Se 8c 2.42 .
7 Co 8c 18 Se 8c 4.17 .
7 Co 8c 19 Se 8c 2.44 .
7 Co 8c 20 Se 8c 5.63 .
7 Co 8c 21 Se 8c 3.67 .
7 Co 8c 22 Se 8c 2.39 .
7 Co 8c 23 Se 8c 5.23 .
7 Co 8c 24 Se 8c 3.79 .
8 Co 8c 9 P 8c 5.78 .
8 Co 8c 10 P 8c 2.25 .
8 Co 8c 11 P 8c 2.22 .
8 Co 8c 12 P 8c 4.62 .
8 Co 8c 13 P 8c 4.13 .
8 Co 8c 14 P 8c 2.23 .
8 Co 8c 15 P 8c 5.38 .
8 Co 8c 16 P 8c 3.72 .
8 Co 8c 17 Se 8c 2.39 .
8 Co 8c 18 Se 8c 3.67 .
8 Co 8c 19 Se 8c 3.79 .
8 Co 8c 20 Se 8c 5.23 .
8 Co 8c 21 Se 8c 4.17 .
8 Co 8c 22 Se 8c 2.42 .
8 Co 8c 23 Se 8c 5.63 .
8 Co 8c 24 Se 8c 2.44 .
9 P 8c 10 P 8c 6.13 .
9 P 8c 11 P 8c 5.25 .
9 P 8c 12 P 8c 3.25 .
9 P 8c 13 P 8c 5.02 .
9 P 8c 14 P 8c 5.67 .
9 P 8c 15 P 8c 3.15 .
9 P 8c 16 P 8c 2.88 .
9 P 8c 17 Se 8c 5.60 .
9 P 8c 18 Se 8c 3.23 .
9 P 8c 19 Se 8c 3.12 .
9 P 8c 20 Se 8c 2.36 .
9 P 8c 21 Se 8c 3.53 .
9 P 8c 22 Se 8c 4.61 .
9 P 8c 23 Se 8c 3.34 .
9 P 8c 24 Se 8c 3.50 .
10 P 8c 11 P 8c 3.25 .
10 P 8c 12 P 8c 5.25 .
10 P 8c 13 P 8c 2.88 .
10 P 8c 14 P 8c 3.15 .
10 P 8c 15 P 8c 5.67 .
10 P 8c 16 P 8c 5.02 .
10 P 8c 17 Se 8c 2.36 .
10 P 8c 18 Se 8c 3.12 .
10 P 8c 19 Se 8c 3.23 .
10 P 8c 20 Se 8c 5.60 .
10 P 8c 21 Se 8c 3.50 .
10 P 8c 22 Se 8c 3.34 .
10 P 8c 23 Se 8c 4.61 .
10 P 8c 24 Se 8c 3.53 .
11 P 8c 12 P 8c 6.13 .
11 P 8c 13 P 8c 3.15 .
11 P 8c 14 P 8c 2.88 .
11 P 8c 15 P 8c 5.02 .
11 P 8c 16 P 8c 5.67 .
11 P 8c 17 Se 8c 3.12 .
11 P 8c 18 Se 8c 2.36 .
11 P 8c 19 Se 8c 5.60 .
11 P 8c 20 Se 8c 3.23 .
11 P 8c 21 Se 8c 3.34 .
11 P 8c 22 Se 8c 3.50 .
11 P 8c 23 Se 8c 3.53 .
11 P 8c 24 Se 8c 4.61 .
12 P 8c 13 P 8c 5.67 .
12 P 8c 14 P 8c 5.02 .
12 P 8c 15 P 8c 2.88 .
12 P 8c 16 P 8c 3.15 .
12 P 8c 17 Se 8c 3.23 .
12 P 8c 18 Se 8c 5.60 .
12 P 8c 19 Se 8c 2.36 .
12 P 8c 20 Se 8c 3.12 .
12 P 8c 21 Se 8c 4.61 .
12 P 8c 22 Se 8c 3.53 .
12 P 8c 23 Se 8c 3.50 .
12 P 8c 24 Se 8c 3.34 .
13 P 8c 14 P 8c 3.25 .
13 P 8c 15 P 8c 5.25 .
13 P 8c 16 P 8c 6.13 .
13 P 8c 17 Se 8c 3.50 .
13 P 8c 18 Se 8c 3.34 .
13 P 8c 19 Se 8c 4.61 .
13 P 8c 20 Se 8c 3.53 .
13 P 8c 21 Se 8c 2.36 .
13 P 8c 22 Se 8c 3.12 .
13 P 8c 23 Se 8c 3.23 .
13 P 8c 24 Se 8c 5.60 .
14 P 8c 15 P 8c 6.13 .
14 P 8c 16 P 8c 5.25 .
14 P 8c 17 Se 8c 3.34 .
14 P 8c 18 Se 8c 3.50 .
14 P 8c 19 Se 8c 3.53 .
14 P 8c 20 Se 8c 4.61 .
14 P 8c 21 Se 8c 3.12 .
14 P 8c 22 Se 8c 2.36 .
14 P 8c 23 Se 8c 5.60 .
14 P 8c 24 Se 8c 3.23 .
15 P 8c 16 P 8c 3.25 .
15 P 8c 17 Se 8c 4.61 .
15 P 8c 18 Se 8c 3.53 .
15 P 8c 19 Se 8c 3.50 .
15 P 8c 20 Se 8c 3.34 .
15 P 8c 21 Se 8c 3.23 .
15 P 8c 22 Se 8c 5.60 .
15 P 8c 23 Se 8c 2.36 .
15 P 8c 24 Se 8c 3.12 .
16 P 8c 17 Se 8c 3.53 .
16 P 8c 18 Se 8c 4.61 .
16 P 8c 19 Se 8c 3.34 .
16 P 8c 20 Se 8c 3.50 .
16 P 8c 21 Se 8c 5.60 .
16 P 8c 22 Se 8c 3.23 .
16 P 8c 23 Se 8c 3.12 .
16 P 8c 24 Se 8c 2.36 .
17 Se 8c 18 Se 8c 5.28 .
17 Se 8c 19 Se 8c 3.54 .
17 Se 8c 20 Se 8c 5.86 .
17 Se 8c 21 Se 8c 4.26 .
17 Se 8c 22 Se 8c 3.20 .
17 Se 8c 23 Se 8c 5.98 .
17 Se 8c 24 Se 8c 3.25 .
18 Se 8c 19 Se 8c 5.86 .
18 Se 8c 20 Se 8c 3.54 .
18 Se 8c 21 Se 8c 3.20 .
18 Se 8c 22 Se 8c 4.26 .
18 Se 8c 23 Se 8c 3.25 .
18 Se 8c 24 Se 8c 5.98 .
19 Se 8c 20 Se 8c 5.28 .
19 Se 8c 21 Se 8c 5.98 .
19 Se 8c 22 Se 8c 3.25 .
19 Se 8c 23 Se 8c 4.26 .
19 Se 8c 24 Se 8c 3.20 .
20 Se 8c 21 Se 8c 3.25 .
20 Se 8c 22 Se 8c 5.98 .
20 Se 8c 23 Se 8c 3.20 .
20 Se 8c 24 Se 8c 4.26 .
21 Se 8c 22 Se 8c 5.28 .
21 Se 8c 23 Se 8c 3.54 .
21 Se 8c 24 Se 8c 5.86 .
22 Se 8c 23 Se 8c 5.86 .
22 Se 8c 24 Se 8c 3.54 .
23 Se 8c 24 Se 8c 5.28 .
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-10368
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