Material:

Cr5S6

ID:

MMD-3680

Explore database:

Compounds with the same formula: Cr5S6 (1 entry 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

Cr5S6

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.9449

b (Å)

5.9449

c (Å)

11.4608

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

350.773

Density (g/cm3)

4.283

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-613.9 meV/atom

Formation energy above hull

35.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr5S6

1 entry found

Compounds with the same elements: Cr-S

16 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

30.54 μB/cell

Averaged magnetic moment

1.39 μB/atom

Magnetic polarization, Js = μ0Ms

1.01 T (= 803.7 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 0.495726 2.73 . .
2 Cr 4f 0.666667 0.333333 0.004274 2.73 . .
3 Cr 4f 0.000000 0.000000 0.250000 2.81 . .
4 Cr 4f 0.333333 0.666667 0.504274 2.73 . .
5 Cr 2a 0.333333 0.666667 0.995726 2.73 . .
6 Cr 2a 0.000000 0.000000 0.750000 2.81 . .
7 Cr 2b 0.000000 0.000000 0.500000 2.64 . .
8 Cr 2b 0.666667 0.333333 0.750000 2.71 . .
9 Cr 2c 0.333333 0.666667 0.250000 2.71 . .
10 Cr 2c 0.000000 0.000000 0.000000 2.64 . .
11 S 12i 0.339302 0.007249 0.876340 -0.03 . .
12 S 12i 0.007249 0.667947 0.123660 -0.03 . .
13 S 12i 0.667947 0.007249 0.623660 -0.03 . .
14 S 12i 0.339302 0.332053 0.623660 -0.03 . .
15 S 12i 0.332053 0.992751 0.376340 -0.03 . .
16 S 12i 0.992751 0.332053 0.876340 -0.03 . .
17 S 12i 0.332053 0.339302 0.123660 -0.03 . .
18 S 12i 0.007249 0.339302 0.376340 -0.03 . .
19 S 12i 0.660698 0.667947 0.376340 -0.03 . .
20 S 12i 0.660698 0.992751 0.123660 -0.03 . .
21 S 12i 0.992751 0.660698 0.623660 -0.03 . .
22 S 12i 0.667947 0.660698 0.876340 -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 Cr 4f 2 Cr 4f 5.63 .
1 Cr 4f 3 Cr 4f 4.44 .
1 Cr 4f 4 Cr 4f 3.43 .
1 Cr 4f 5 Cr 2a 6.68 .
1 Cr 4f 6 Cr 2a 4.50 .
1 Cr 4f 7 Cr 2b 3.43 .
1 Cr 4f 8 Cr 2b 2.91 .
1 Cr 4f 9 Cr 2c 4.44 .
1 Cr 4f 10 Cr 2c 6.64 .
1 Cr 4f 11 S 12i 4.78 .
1 Cr 4f 12 S 12i 4.71 .
1 Cr 4f 13 S 12i 2.43 .
1 Cr 4f 14 S 12i 2.43 .
1 Cr 4f 15 S 12i 2.43 .
1 Cr 4f 16 S 12i 4.78 .
1 Cr 4f 17 S 12i 4.71 .
1 Cr 4f 18 S 12i 2.43 .
1 Cr 4f 19 S 12i 2.43 .
1 Cr 4f 20 S 12i 4.71 .
1 Cr 4f 21 S 12i 2.43 .
1 Cr 4f 22 S 12i 4.78 .
2 Cr 4f 3 Cr 4f 4.44 .
2 Cr 4f 4 Cr 4f 6.68 .
2 Cr 4f 5 Cr 2a 3.43 .
2 Cr 4f 6 Cr 2a 4.50 .
2 Cr 4f 7 Cr 2b 6.64 .
2 Cr 4f 8 Cr 2b 2.91 .
2 Cr 4f 9 Cr 2c 4.44 .
2 Cr 4f 10 Cr 2c 3.43 .
2 Cr 4f 11 S 12i 2.43 .
2 Cr 4f 12 S 12i 2.43 .
2 Cr 4f 13 S 12i 4.78 .
2 Cr 4f 14 S 12i 4.78 .
2 Cr 4f 15 S 12i 4.71 .
2 Cr 4f 16 S 12i 2.43 .
2 Cr 4f 17 S 12i 2.43 .
2 Cr 4f 18 S 12i 4.71 .
2 Cr 4f 19 S 12i 4.71 .
2 Cr 4f 20 S 12i 2.43 .
2 Cr 4f 21 S 12i 4.78 .
2 Cr 4f 22 S 12i 2.43 .
3 Cr 4f 4 Cr 4f 4.50 .
3 Cr 4f 5 Cr 2a 4.50 .
3 Cr 4f 6 Cr 2a 5.73 .
3 Cr 4f 7 Cr 2b 2.87 .
3 Cr 4f 8 Cr 2b 6.68 .
3 Cr 4f 9 Cr 2c 3.43 .
3 Cr 4f 10 Cr 2c 2.87 .
3 Cr 4f 11 S 12i 4.72 .
3 Cr 4f 12 S 12i 2.47 .
3 Cr 4f 13 S 12i 4.72 .
3 Cr 4f 14 S 12i 4.72 .
3 Cr 4f 15 S 12i 2.47 .
3 Cr 4f 16 S 12i 4.72 .
3 Cr 4f 17 S 12i 2.47 .
3 Cr 4f 18 S 12i 2.47 .
3 Cr 4f 19 S 12i 2.47 .
3 Cr 4f 20 S 12i 2.47 .
3 Cr 4f 21 S 12i 4.72 .
3 Cr 4f 22 S 12i 4.72 .
4 Cr 4f 5 Cr 2a 5.63 .
4 Cr 4f 6 Cr 2a 4.44 .
4 Cr 4f 7 Cr 2b 3.43 .
4 Cr 4f 8 Cr 2b 4.44 .
4 Cr 4f 9 Cr 2c 2.91 .
4 Cr 4f 10 Cr 2c 6.64 .
4 Cr 4f 11 S 12i 4.71 .
4 Cr 4f 12 S 12i 4.78 .
4 Cr 4f 13 S 12i 2.43 .
4 Cr 4f 14 S 12i 2.43 .
4 Cr 4f 15 S 12i 2.43 .
4 Cr 4f 16 S 12i 4.71 .
4 Cr 4f 17 S 12i 4.78 .
4 Cr 4f 18 S 12i 2.43 .
4 Cr 4f 19 S 12i 2.43 .
4 Cr 4f 20 S 12i 4.78 .
4 Cr 4f 21 S 12i 2.43 .
4 Cr 4f 22 S 12i 4.71 .
5 Cr 2a 6 Cr 2a 4.44 .
5 Cr 2a 7 Cr 2b 6.64 .
5 Cr 2a 8 Cr 2b 4.44 .
5 Cr 2a 9 Cr 2c 2.91 .
5 Cr 2a 10 Cr 2c 3.43 .
5 Cr 2a 11 S 12i 2.43 .
5 Cr 2a 12 S 12i 2.43 .
5 Cr 2a 13 S 12i 4.71 .
5 Cr 2a 14 S 12i 4.71 .
5 Cr 2a 15 S 12i 4.78 .
5 Cr 2a 16 S 12i 2.43 .
5 Cr 2a 17 S 12i 2.43 .
5 Cr 2a 18 S 12i 4.78 .
5 Cr 2a 19 S 12i 4.78 .
5 Cr 2a 20 S 12i 2.43 .
5 Cr 2a 21 S 12i 4.71 .
5 Cr 2a 22 S 12i 2.43 .
6 Cr 2a 7 Cr 2b 2.87 .
6 Cr 2a 8 Cr 2b 3.43 .
6 Cr 2a 9 Cr 2c 6.68 .
6 Cr 2a 10 Cr 2c 2.87 .
6 Cr 2a 11 S 12i 2.47 .
6 Cr 2a 12 S 12i 4.72 .
6 Cr 2a 13 S 12i 2.47 .
6 Cr 2a 14 S 12i 2.47 .
6 Cr 2a 15 S 12i 4.72 .
6 Cr 2a 16 S 12i 2.47 .
6 Cr 2a 17 S 12i 4.72 .
6 Cr 2a 18 S 12i 4.72 .
6 Cr 2a 19 S 12i 4.72 .
6 Cr 2a 20 S 12i 4.72 .
6 Cr 2a 21 S 12i 2.47 .
6 Cr 2a 22 S 12i 2.47 .
7 Cr 2b 8 Cr 2b 4.47 .
7 Cr 2b 9 Cr 2c 4.47 .
7 Cr 2b 10 Cr 2c 5.73 .
7 Cr 2b 11 S 12i 4.75 .
7 Cr 2b 12 S 12i 4.75 .
7 Cr 2b 13 S 12i 2.45 .
7 Cr 2b 14 S 12i 2.45 .
7 Cr 2b 15 S 12i 2.45 .
7 Cr 2b 16 S 12i 4.75 .
7 Cr 2b 17 S 12i 4.75 .
7 Cr 2b 18 S 12i 2.45 .
7 Cr 2b 19 S 12i 2.45 .
7 Cr 2b 20 S 12i 4.75 .
7 Cr 2b 21 S 12i 2.45 .
7 Cr 2b 22 S 12i 4.75 .
8 Cr 2b 9 Cr 2c 6.68 .
8 Cr 2b 10 Cr 2c 4.47 .
8 Cr 2b 11 S 12i 2.42 .
8 Cr 2b 12 S 12i 4.73 .
8 Cr 2b 13 S 12i 2.42 .
8 Cr 2b 14 S 12i 2.42 .
8 Cr 2b 15 S 12i 4.73 .
8 Cr 2b 16 S 12i 2.42 .
8 Cr 2b 17 S 12i 4.73 .
8 Cr 2b 18 S 12i 4.73 .
8 Cr 2b 19 S 12i 4.73 .
8 Cr 2b 20 S 12i 4.73 .
8 Cr 2b 21 S 12i 2.42 .
8 Cr 2b 22 S 12i 2.42 .
9 Cr 2c 10 Cr 2c 4.47 .
9 Cr 2c 11 S 12i 4.73 .
9 Cr 2c 12 S 12i 2.42 .
9 Cr 2c 13 S 12i 4.73 .
9 Cr 2c 14 S 12i 4.73 .
9 Cr 2c 15 S 12i 2.42 .
9 Cr 2c 16 S 12i 4.73 .
9 Cr 2c 17 S 12i 2.42 .
9 Cr 2c 18 S 12i 2.42 .
9 Cr 2c 19 S 12i 2.42 .
9 Cr 2c 20 S 12i 2.42 .
9 Cr 2c 21 S 12i 4.73 .
9 Cr 2c 22 S 12i 4.73 .
10 Cr 2c 11 S 12i 2.45 .
10 Cr 2c 12 S 12i 2.45 .
10 Cr 2c 13 S 12i 4.75 .
10 Cr 2c 14 S 12i 4.75 .
10 Cr 2c 15 S 12i 4.75 .
10 Cr 2c 16 S 12i 2.45 .
10 Cr 2c 17 S 12i 2.45 .
10 Cr 2c 18 S 12i 4.75 .
10 Cr 2c 19 S 12i 4.75 .
10 Cr 2c 20 S 12i 2.45 .
10 Cr 2c 21 S 12i 4.75 .
10 Cr 2c 22 S 12i 2.45 .
11 S 12i 12 S 12i 3.47 .
11 S 12i 13 S 12i 3.49 .
11 S 12i 14 S 12i 3.48 .
11 S 12i 15 S 12i 5.73 .
11 S 12i 16 S 12i 3.36 .
11 S 12i 17 S 12i 3.47 .
11 S 12i 18 S 12i 6.67 .
11 S 12i 19 S 12i 6.66 .
11 S 12i 20 S 12i 3.44 .
11 S 12i 21 S 12i 3.55 .
11 S 12i 22 S 12i 3.36 .
12 S 12i 13 S 12i 6.66 .
12 S 12i 14 S 12i 6.67 .
12 S 12i 15 S 12i 3.48 .
12 S 12i 16 S 12i 3.44 .
12 S 12i 17 S 12i 3.36 .
12 S 12i 18 S 12i 3.49 .
12 S 12i 19 S 12i 3.55 .
12 S 12i 20 S 12i 3.36 .
12 S 12i 21 S 12i 5.73 .
12 S 12i 22 S 12i 3.47 .
13 S 12i 14 S 12i 3.36 .
13 S 12i 15 S 12i 3.44 .
13 S 12i 16 S 12i 3.48 .
13 S 12i 17 S 12i 6.67 .
13 S 12i 18 S 12i 3.47 .
13 S 12i 19 S 12i 3.47 .
13 S 12i 20 S 12i 5.73 .
13 S 12i 21 S 12i 3.36 .
13 S 12i 22 S 12i 3.55 .
14 S 12i 15 S 12i 3.47 .
14 S 12i 16 S 12i 3.55 .
14 S 12i 17 S 12i 5.73 .
14 S 12i 18 S 12i 3.47 .
14 S 12i 19 S 12i 3.44 .
14 S 12i 20 S 12i 6.66 .
14 S 12i 21 S 12i 3.36 .
14 S 12i 22 S 12i 3.49 .
15 S 12i 16 S 12i 6.66 .
15 S 12i 17 S 12i 3.55 .
15 S 12i 18 S 12i 3.36 .
15 S 12i 19 S 12i 3.36 .
15 S 12i 20 S 12i 3.49 .
15 S 12i 21 S 12i 3.47 .
15 S 12i 22 S 12i 6.67 .
16 S 12i 17 S 12i 3.47 .
16 S 12i 18 S 12i 5.73 .
16 S 12i 19 S 12i 6.67 .
16 S 12i 20 S 12i 3.47 .
16 S 12i 21 S 12i 3.49 .
16 S 12i 22 S 12i 3.36 .
17 S 12i 18 S 12i 3.48 .
17 S 12i 19 S 12i 3.49 .
17 S 12i 20 S 12i 3.36 .
17 S 12i 21 S 12i 6.66 .
17 S 12i 22 S 12i 3.44 .
18 S 12i 19 S 12i 3.36 .
18 S 12i 20 S 12i 3.55 .
18 S 12i 21 S 12i 3.44 .
18 S 12i 22 S 12i 6.66 .
19 S 12i 20 S 12i 3.48 .
19 S 12i 21 S 12i 3.47 .
19 S 12i 22 S 12i 5.73 .
20 S 12i 21 S 12i 6.67 .
20 S 12i 22 S 12i 3.47 .
21 S 12i 22 S 12i 3.48 .
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) = (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-1311
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