Material:

Co2PS3

ID:

MMD-1883

Explore database:

Compounds with the same formula: Co2PS3 (1 entry found)
Compounds with the same elements: Co-P-S (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

monoclinic

Space group number

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

Co2PS3

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

5.4312

b (Å)

5.4637

c (Å)

5.4843

α (deg.)

90.000

β (deg.)

90.341

γ (deg.)

90.000

Volume (Å3)

162.742

Density (g/cm3)

5.000

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-453.5 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Co2PS3

1 entry found

Compounds with the same elements: Co-P-S

3 entries found

Binary compounds in Co-P system

9 entries found

Binary compounds in Co-S system

12 entries found

Binary compounds in P-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.93 μB/cell

Averaged magnetic moment

0.16 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 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 Co 2a 0.496427 0.500962 0.248491 0.64 . .
2 Co 2a 0.503573 0.000962 0.751509 0.64 . .
3 Co 2a 0.999110 0.497320 0.754530 0.24 . .
4 Co 2a 0.000890 0.997320 0.245470 0.24 . .
5 P 2a 0.887626 0.115331 0.866987 -0.01 . .
6 P 2a 0.112374 0.615331 0.133013 -0.01 . .
7 S 2a 0.616976 0.886467 0.362193 0.03 . .
8 S 2a 0.383024 0.386467 0.637807 0.03 . .
9 S 2a 0.111532 0.886597 0.637355 0.01 . .
10 S 2a 0.888468 0.386597 0.362645 0.01 . .
11 S 2a 0.382712 0.113323 0.136438 0.03 . .
12 S 2a 0.617288 0.613323 0.863562 0.03 . .
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 2a 2 Co 2a 3.86 .
1 Co 2a 3 Co 2a 3.81 .
1 Co 2a 4 Co 2a 3.82 .
1 Co 2a 5 P 2a 3.66 .
1 Co 2a 6 P 2a 2.26 .
1 Co 2a 7 S 2a 2.29 .
1 Co 2a 8 S 2a 2.31 .
1 Co 2a 9 S 2a 3.66 .
1 Co 2a 10 S 2a 2.30 .
1 Co 2a 11 S 2a 2.29 .
1 Co 2a 12 S 2a 2.30 .
2 Co 2a 3 Co 2a 3.82 .
2 Co 2a 4 Co 2a 3.81 .
2 Co 2a 5 P 2a 2.26 .
2 Co 2a 6 P 2a 3.66 .
2 Co 2a 7 S 2a 2.31 .
2 Co 2a 8 S 2a 2.29 .
2 Co 2a 9 S 2a 2.30 .
2 Co 2a 10 S 2a 3.66 .
2 Co 2a 11 S 2a 2.30 .
2 Co 2a 12 S 2a 2.29 .
3 Co 2a 4 Co 2a 3.84 .
3 Co 2a 5 P 2a 2.26 .
3 Co 2a 6 P 2a 2.26 .
3 Co 2a 7 S 2a 3.66 .
3 Co 2a 8 S 2a 2.27 .
3 Co 2a 9 S 2a 2.31 .
3 Co 2a 10 S 2a 2.31 .
3 Co 2a 11 S 2a 3.62 .
3 Co 2a 12 S 2a 2.25 .
4 Co 2a 5 P 2a 2.26 .
4 Co 2a 6 P 2a 2.26 .
4 Co 2a 7 S 2a 2.27 .
4 Co 2a 8 S 2a 3.66 .
4 Co 2a 9 S 2a 2.31 .
4 Co 2a 10 S 2a 2.31 .
4 Co 2a 11 S 2a 2.25 .
4 Co 2a 12 S 2a 3.62 .
5 P 2a 6 P 2a 3.33 .
5 P 2a 7 S 2a 3.34 .
5 P 2a 8 S 2a 3.32 .
5 P 2a 9 S 2a 2.16 .
5 P 2a 10 S 2a 3.10 .
5 P 2a 11 S 2a 3.06 .
5 P 2a 12 S 2a 3.09 .
6 P 2a 7 S 2a 3.32 .
6 P 2a 8 S 2a 3.34 .
6 P 2a 9 S 2a 3.10 .
6 P 2a 10 S 2a 2.16 .
6 P 2a 11 S 2a 3.09 .
6 P 2a 12 S 2a 3.06 .
7 S 2a 8 S 2a 3.37 .
7 S 2a 9 S 2a 3.07 .
7 S 2a 10 S 2a 3.10 .
7 S 2a 11 S 2a 2.16 .
7 S 2a 12 S 2a 3.12 .
8 S 2a 9 S 2a 3.10 .
8 S 2a 10 S 2a 3.07 .
8 S 2a 11 S 2a 3.12 .
8 S 2a 12 S 2a 2.16 .
9 S 2a 10 S 2a 3.34 .
9 S 2a 11 S 2a 3.34 .
9 S 2a 12 S 2a 3.32 .
10 S 2a 11 S 2a 3.32 .
10 S 2a 12 S 2a 3.34 .
11 S 2a 12 S 2a 3.37 .
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-1226453
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