Material:

Co3S

ID:

MMD-771

Explore database:

Compounds with the same formula: Co3S (2 entries found)
Compounds with the same elements: Co-S (12 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Co3S

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

5.3700

b (Å)

6.7290

c (Å)

4.8730

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

176.085

Density (g/cm3)

7.879

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-8.7 meV/atom

Formation energy above hull

249.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3S

2 entries found

Compounds with the same elements: Co-S

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.11 μB/cell

Averaged magnetic moment

0.63 μB/atom

Magnetic polarization, Js = μ0Ms

0.67 T (= 533.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.70 MJ/m3 (= -0.78 meV/cell)

Magnetic anisotropy constant, Kb-c

0.18 MJ/m3 (= 0.19 meV/cell)

Magnetic anisotropy constant, Kb-a

0.88 MJ/m3 (= 0.97 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.42

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8d 0.683900 0.559490 0.825990 0.81 . .
2 Co 8d 0.316100 0.440510 0.174010 0.81 . .
3 Co 8d 0.816100 0.440510 0.325990 0.81 . .
4 Co 8d 0.183900 0.559490 0.674010 0.81 . .
5 Co 8d 0.316100 0.059490 0.174010 0.81 . .
6 Co 8d 0.683900 0.940510 0.825990 0.81 . .
7 Co 8d 0.183900 0.940510 0.674010 0.81 . .
8 Co 8d 0.816100 0.059490 0.325990 0.81 . .
9 Co 4c 0.490740 0.250000 0.612850 0.99 . .
10 Co 4c 0.509260 0.750000 0.387150 0.99 . .
11 Co 4c 0.009260 0.750000 0.112850 0.99 . .
12 Co 4c 0.990740 0.250000 0.887150 0.99 . .
13 S 4c 0.615740 0.250000 0.031220 -0.01 . .
14 S 4c 0.384260 0.750000 0.968780 -0.01 . .
15 S 4c 0.884260 0.750000 0.531220 -0.01 . .
16 S 4c 0.115740 0.250000 0.468780 -0.01 . .
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 8d 2 Co 8d 2.72 .
1 Co 8d 3 Co 8d 2.66 .
1 Co 8d 4 Co 8d 2.79 .
1 Co 8d 5 Co 8d 4.25 .
1 Co 8d 6 Co 8d 2.56 .
1 Co 8d 7 Co 8d 3.79 .
1 Co 8d 8 Co 8d 4.21 .
1 Co 8d 9 Co 4c 2.55 .
1 Co 8d 10 Co 4c 2.66 .
1 Co 8d 11 Co 4c 2.58 .
1 Co 8d 12 Co 4c 2.67 .
1 Co 8d 13 S 4c 2.34 .
1 Co 8d 14 S 4c 2.17 .
1 Co 8d 15 S 4c 2.21 .
1 Co 8d 16 S 4c 3.57 .
2 Co 8d 3 Co 8d 2.79 .
2 Co 8d 4 Co 8d 2.66 .
2 Co 8d 5 Co 8d 2.56 .
2 Co 8d 6 Co 8d 4.25 .
2 Co 8d 7 Co 8d 4.21 .
2 Co 8d 8 Co 8d 3.79 .
2 Co 8d 9 Co 4c 2.66 .
2 Co 8d 10 Co 4c 2.55 .
2 Co 8d 11 Co 4c 2.67 .
2 Co 8d 12 Co 4c 2.58 .
2 Co 8d 13 S 4c 2.17 .
2 Co 8d 14 S 4c 2.34 .
2 Co 8d 15 S 4c 3.57 .
2 Co 8d 16 S 4c 2.21 .
3 Co 8d 4 Co 8d 2.72 .
3 Co 8d 5 Co 8d 3.79 .
3 Co 8d 6 Co 8d 4.21 .
3 Co 8d 7 Co 8d 4.25 .
3 Co 8d 8 Co 8d 2.56 .
3 Co 8d 9 Co 4c 2.58 .
3 Co 8d 10 Co 4c 2.67 .
3 Co 8d 11 Co 4c 2.55 .
3 Co 8d 12 Co 4c 2.66 .
3 Co 8d 13 S 4c 2.21 .
3 Co 8d 14 S 4c 3.57 .
3 Co 8d 15 S 4c 2.34 .
3 Co 8d 16 S 4c 2.17 .
4 Co 8d 5 Co 8d 4.21 .
4 Co 8d 6 Co 8d 3.79 .
4 Co 8d 7 Co 8d 2.56 .
4 Co 8d 8 Co 8d 4.25 .
4 Co 8d 9 Co 4c 2.67 .
4 Co 8d 10 Co 4c 2.58 .
4 Co 8d 11 Co 4c 2.66 .
4 Co 8d 12 Co 4c 2.55 .
4 Co 8d 13 S 4c 3.57 .
4 Co 8d 14 S 4c 2.21 .
4 Co 8d 15 S 4c 2.17 .
4 Co 8d 16 S 4c 2.34 .
5 Co 8d 6 Co 8d 2.72 .
5 Co 8d 7 Co 8d 2.66 .
5 Co 8d 8 Co 8d 2.79 .
5 Co 8d 9 Co 4c 2.66 .
5 Co 8d 10 Co 4c 2.55 .
5 Co 8d 11 Co 4c 2.67 .
5 Co 8d 12 Co 4c 2.58 .
5 Co 8d 13 S 4c 2.17 .
5 Co 8d 14 S 4c 2.34 .
5 Co 8d 15 S 4c 3.57 .
5 Co 8d 16 S 4c 2.21 .
6 Co 8d 7 Co 8d 2.79 .
6 Co 8d 8 Co 8d 2.66 .
6 Co 8d 9 Co 4c 2.55 .
6 Co 8d 10 Co 4c 2.66 .
6 Co 8d 11 Co 4c 2.58 .
6 Co 8d 12 Co 4c 2.67 .
6 Co 8d 13 S 4c 2.34 .
6 Co 8d 14 S 4c 2.17 .
6 Co 8d 15 S 4c 2.21 .
6 Co 8d 16 S 4c 3.57 .
7 Co 8d 8 Co 8d 2.72 .
7 Co 8d 9 Co 4c 2.67 .
7 Co 8d 10 Co 4c 2.58 .
7 Co 8d 11 Co 4c 2.66 .
7 Co 8d 12 Co 4c 2.55 .
7 Co 8d 13 S 4c 3.57 .
7 Co 8d 14 S 4c 2.21 .
7 Co 8d 15 S 4c 2.17 .
7 Co 8d 16 S 4c 2.34 .
8 Co 8d 9 Co 4c 2.58 .
8 Co 8d 10 Co 4c 2.67 .
8 Co 8d 11 Co 4c 2.55 .
8 Co 8d 12 Co 4c 2.66 .
8 Co 8d 13 S 4c 2.21 .
8 Co 8d 14 S 4c 3.57 .
8 Co 8d 15 S 4c 2.34 .
8 Co 8d 16 S 4c 2.17 .
9 Co 4c 10 Co 4c 3.54 .
9 Co 4c 11 Co 4c 4.89 .
9 Co 4c 12 Co 4c 3.00 .
9 Co 4c 13 S 4c 2.15 .
9 Co 4c 14 S 4c 3.83 .
9 Co 4c 15 S 4c 3.99 .
9 Co 4c 16 S 4c 2.13 .
10 Co 4c 11 Co 4c 3.00 .
10 Co 4c 12 Co 4c 4.89 .
10 Co 4c 13 S 4c 3.83 .
10 Co 4c 14 S 4c 2.15 .
10 Co 4c 15 S 4c 2.13 .
10 Co 4c 16 S 4c 3.99 .
11 Co 4c 12 Co 4c 3.54 .
11 Co 4c 13 S 4c 3.99 .
11 Co 4c 14 S 4c 2.13 .
11 Co 4c 15 S 4c 2.15 .
11 Co 4c 16 S 4c 3.83 .
12 Co 4c 13 S 4c 2.13 .
12 Co 4c 14 S 4c 3.99 .
12 Co 4c 15 S 4c 3.83 .
12 Co 4c 16 S 4c 2.15 .
13 S 4c 14 S 4c 3.60 .
13 S 4c 15 S 4c 4.40 .
13 S 4c 16 S 4c 3.43 .
14 S 4c 15 S 4c 3.43 .
14 S 4c 16 S 4c 4.40 .
15 S 4c 16 S 4c 3.60 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (12, 10, 12) 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

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