Material:

Cr2S3

ID:

MMD-3681

Explore database:

Compounds with the same formula: Cr2S3 (4 entries found)
Compounds with the same elements: Cr-S (16 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

trigonal

Space group number

163

Hermann-Mauguin

P-31c

Hall

-P 3 2c

Point group

-3m

Structure data:

Normalized formula

Cr2S3

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.0259

b (Å)

6.0259

c (Å)

11.2650

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

354.245

Density (g/cm3)

3.754

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-713.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr2S3

4 entries found

Compounds with the same elements: Cr-S

16 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.00 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.79 T (= 628.7 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 Cr 4f 0.666667 0.333333 0.482514 2.68 . .
2 Cr 4f 0.666667 0.333333 0.017486 2.68 . .
3 Cr 4f 0.333333 0.666667 0.517486 2.68 . .
4 Cr 4f 0.333333 0.666667 0.982514 2.68 . .
5 Cr 2b 0.000000 0.000000 0.500000 2.67 . .
6 Cr 2b 0.000000 0.000000 0.000000 2.67 . .
7 Cr 2c 0.666667 0.333333 0.750000 2.75 . .
8 Cr 2c 0.333333 0.666667 0.250000 2.75 . .
9 S 12i 0.675436 0.653785 0.883495 -0.06 . .
10 S 12i 0.346215 0.021652 0.883495 -0.06 . .
11 S 12i 0.978348 0.324564 0.883495 -0.06 . .
12 S 12i 0.346215 0.324564 0.616505 -0.06 . .
13 S 12i 0.978348 0.653785 0.616505 -0.06 . .
14 S 12i 0.675436 0.021652 0.616505 -0.06 . .
15 S 12i 0.324564 0.346215 0.116505 -0.06 . .
16 S 12i 0.653785 0.978348 0.116505 -0.06 . .
17 S 12i 0.324564 0.978348 0.383495 -0.06 . .
18 S 12i 0.021652 0.346215 0.383495 -0.06 . .
19 S 12i 0.653785 0.675436 0.383495 -0.06 . .
20 S 12i 0.021652 0.675436 0.116505 -0.06 . .
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 Cr 4f 2 Cr 4f 5.24 .
1 Cr 4f 3 Cr 4f 3.50 .
1 Cr 4f 4 Cr 4f 6.62 .
1 Cr 4f 5 Cr 2b 3.48 .
1 Cr 4f 6 Cr 2b 6.45 .
1 Cr 4f 7 Cr 2c 3.01 .
1 Cr 4f 8 Cr 2c 4.35 .
1 Cr 4f 9 S 12i 4.90 .
1 Cr 4f 10 S 12i 4.90 .
1 Cr 4f 11 S 12i 4.90 .
1 Cr 4f 12 S 12i 2.43 .
1 Cr 4f 13 S 12i 2.43 .
1 Cr 4f 14 S 12i 2.43 .
1 Cr 4f 15 S 12i 4.63 .
1 Cr 4f 16 S 12i 4.63 .
1 Cr 4f 17 S 12i 2.38 .
1 Cr 4f 18 S 12i 2.38 .
1 Cr 4f 19 S 12i 2.38 .
1 Cr 4f 20 S 12i 4.63 .
2 Cr 4f 3 Cr 4f 6.62 .
2 Cr 4f 4 Cr 4f 3.50 .
2 Cr 4f 5 Cr 2b 6.45 .
2 Cr 4f 6 Cr 2b 3.48 .
2 Cr 4f 7 Cr 2c 3.01 .
2 Cr 4f 8 Cr 2c 4.35 .
2 Cr 4f 9 S 12i 2.43 .
2 Cr 4f 10 S 12i 2.43 .
2 Cr 4f 11 S 12i 2.43 .
2 Cr 4f 12 S 12i 4.90 .
2 Cr 4f 13 S 12i 4.90 .
2 Cr 4f 14 S 12i 4.90 .
2 Cr 4f 15 S 12i 2.38 .
2 Cr 4f 16 S 12i 2.38 .
2 Cr 4f 17 S 12i 4.63 .
2 Cr 4f 18 S 12i 4.63 .
2 Cr 4f 19 S 12i 4.63 .
2 Cr 4f 20 S 12i 2.38 .
3 Cr 4f 4 Cr 4f 5.24 .
3 Cr 4f 5 Cr 2b 3.48 .
3 Cr 4f 6 Cr 2b 6.45 .
3 Cr 4f 7 Cr 2c 4.35 .
3 Cr 4f 8 Cr 2c 3.01 .
3 Cr 4f 9 S 12i 4.63 .
3 Cr 4f 10 S 12i 4.63 .
3 Cr 4f 11 S 12i 4.63 .
3 Cr 4f 12 S 12i 2.38 .
3 Cr 4f 13 S 12i 2.38 .
3 Cr 4f 14 S 12i 2.38 .
3 Cr 4f 15 S 12i 4.90 .
3 Cr 4f 16 S 12i 4.90 .
3 Cr 4f 17 S 12i 2.43 .
3 Cr 4f 18 S 12i 2.43 .
3 Cr 4f 19 S 12i 2.43 .
3 Cr 4f 20 S 12i 4.90 .
4 Cr 4f 5 Cr 2b 6.45 .
4 Cr 4f 6 Cr 2b 3.48 .
4 Cr 4f 7 Cr 2c 4.35 .
4 Cr 4f 8 Cr 2c 3.01 .
4 Cr 4f 9 S 12i 2.38 .
4 Cr 4f 10 S 12i 2.38 .
4 Cr 4f 11 S 12i 2.38 .
4 Cr 4f 12 S 12i 4.63 .
4 Cr 4f 13 S 12i 4.63 .
4 Cr 4f 14 S 12i 4.63 .
4 Cr 4f 15 S 12i 2.43 .
4 Cr 4f 16 S 12i 2.43 .
4 Cr 4f 17 S 12i 4.90 .
4 Cr 4f 18 S 12i 4.90 .
4 Cr 4f 19 S 12i 4.90 .
4 Cr 4f 20 S 12i 2.43 .
5 Cr 2b 6 Cr 2b 5.63 .
5 Cr 2b 7 Cr 2c 4.48 .
5 Cr 2b 8 Cr 2c 4.48 .
5 Cr 2b 9 S 12i 4.77 .
5 Cr 2b 10 S 12i 4.77 .
5 Cr 2b 11 S 12i 4.77 .
5 Cr 2b 12 S 12i 2.41 .
5 Cr 2b 13 S 12i 2.41 .
5 Cr 2b 14 S 12i 2.41 .
5 Cr 2b 15 S 12i 4.77 .
5 Cr 2b 16 S 12i 4.77 .
5 Cr 2b 17 S 12i 2.41 .
5 Cr 2b 18 S 12i 2.41 .
5 Cr 2b 19 S 12i 2.41 .
5 Cr 2b 20 S 12i 4.77 .
6 Cr 2b 7 Cr 2c 4.48 .
6 Cr 2b 8 Cr 2c 4.48 .
6 Cr 2b 9 S 12i 2.41 .
6 Cr 2b 10 S 12i 2.41 .
6 Cr 2b 11 S 12i 2.41 .
6 Cr 2b 12 S 12i 4.77 .
6 Cr 2b 13 S 12i 4.77 .
6 Cr 2b 14 S 12i 4.77 .
6 Cr 2b 15 S 12i 2.41 .
6 Cr 2b 16 S 12i 2.41 .
6 Cr 2b 17 S 12i 4.77 .
6 Cr 2b 18 S 12i 4.77 .
6 Cr 2b 19 S 12i 4.77 .
6 Cr 2b 20 S 12i 2.41 .
7 Cr 2c 8 Cr 2c 6.62 .
7 Cr 2c 9 S 12i 2.43 .
7 Cr 2c 10 S 12i 2.43 .
7 Cr 2c 11 S 12i 2.43 .
7 Cr 2c 12 S 12i 2.43 .
7 Cr 2c 13 S 12i 2.43 .
7 Cr 2c 14 S 12i 2.43 .
7 Cr 2c 15 S 12i 4.63 .
7 Cr 2c 16 S 12i 4.63 .
7 Cr 2c 17 S 12i 4.63 .
7 Cr 2c 18 S 12i 4.63 .
7 Cr 2c 19 S 12i 4.63 .
7 Cr 2c 20 S 12i 4.63 .
8 Cr 2c 9 S 12i 4.63 .
8 Cr 2c 10 S 12i 4.63 .
8 Cr 2c 11 S 12i 4.63 .
8 Cr 2c 12 S 12i 4.63 .
8 Cr 2c 13 S 12i 4.63 .
8 Cr 2c 14 S 12i 4.63 .
8 Cr 2c 15 S 12i 2.43 .
8 Cr 2c 16 S 12i 2.43 .
8 Cr 2c 17 S 12i 2.43 .
8 Cr 2c 18 S 12i 2.43 .
8 Cr 2c 19 S 12i 2.43 .
8 Cr 2c 20 S 12i 2.43 .
9 S 12i 10 S 12i 3.30 .
9 S 12i 11 S 12i 3.30 .
9 S 12i 12 S 12i 3.60 .
9 S 12i 13 S 12i 3.52 .
9 S 12i 14 S 12i 3.74 .
9 S 12i 15 S 12i 3.30 .
9 S 12i 16 S 12i 3.31 .
9 S 12i 17 S 12i 6.57 .
9 S 12i 18 S 12i 6.59 .
9 S 12i 19 S 12i 5.64 .
9 S 12i 20 S 12i 3.31 .
10 S 12i 11 S 12i 3.30 .
10 S 12i 12 S 12i 3.52 .
10 S 12i 13 S 12i 3.74 .
10 S 12i 14 S 12i 3.60 .
10 S 12i 15 S 12i 3.31 .
10 S 12i 16 S 12i 3.30 .
10 S 12i 17 S 12i 5.64 .
10 S 12i 18 S 12i 6.57 .
10 S 12i 19 S 12i 6.59 .
10 S 12i 20 S 12i 3.31 .
11 S 12i 12 S 12i 3.74 .
11 S 12i 13 S 12i 3.60 .
11 S 12i 14 S 12i 3.52 .
11 S 12i 15 S 12i 3.31 .
11 S 12i 16 S 12i 3.31 .
11 S 12i 17 S 12i 6.59 .
11 S 12i 18 S 12i 5.64 .
11 S 12i 19 S 12i 6.57 .
11 S 12i 20 S 12i 3.30 .
12 S 12i 13 S 12i 3.30 .
12 S 12i 14 S 12i 3.30 .
12 S 12i 15 S 12i 5.64 .
12 S 12i 16 S 12i 6.59 .
12 S 12i 17 S 12i 3.31 .
12 S 12i 18 S 12i 3.31 .
12 S 12i 19 S 12i 3.30 .
12 S 12i 20 S 12i 6.57 .
13 S 12i 14 S 12i 3.30 .
13 S 12i 15 S 12i 6.59 .
13 S 12i 16 S 12i 6.57 .
13 S 12i 17 S 12i 3.31 .
13 S 12i 18 S 12i 3.30 .
13 S 12i 19 S 12i 3.31 .
13 S 12i 20 S 12i 5.64 .
14 S 12i 15 S 12i 6.57 .
14 S 12i 16 S 12i 5.64 .
14 S 12i 17 S 12i 3.30 .
14 S 12i 18 S 12i 3.31 .
14 S 12i 19 S 12i 3.31 .
14 S 12i 20 S 12i 6.59 .
15 S 12i 16 S 12i 3.30 .
15 S 12i 17 S 12i 3.74 .
15 S 12i 18 S 12i 3.52 .
15 S 12i 19 S 12i 3.60 .
15 S 12i 20 S 12i 3.30 .
16 S 12i 17 S 12i 3.60 .
16 S 12i 18 S 12i 3.74 .
16 S 12i 19 S 12i 3.52 .
16 S 12i 20 S 12i 3.30 .
17 S 12i 18 S 12i 3.30 .
17 S 12i 19 S 12i 3.30 .
17 S 12i 20 S 12i 3.52 .
18 S 12i 19 S 12i 3.30 .
18 S 12i 20 S 12i 3.60 .
19 S 12i 20 S 12i 3.74 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
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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) = (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-13685
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