Material:

Mn(CrS2)2

ID:

MMD-2808

Explore database:

Compounds with the same formula: Mn(CrS2)2 (2 entries found)
Compounds with the same elements: Mn-Cr-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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn(CrS2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

12.6061

b (Å)

3.3599

c (Å)

5.7143

α (deg.)

90.000

β (deg.)

115.618

γ (deg.)

90.000

Volume (Å3)

218.236

Density (g/cm3)

4.370

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-629.0 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: Mn(CrS2)2

2 entries found

Compounds with the same elements: Mn-Cr-S

3 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Cr-S system

16 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.92 μB/cell

Averaged magnetic moment

0.92 μB/atom

Magnetic polarization, Js = μ0Ms

0.69 T (= 549.1 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 Mn 2a 0.000000 0.000000 0.000000 3.62 . .
2 Mn 2a 0.500000 0.500000 0.000000 3.62 . .
3 Cr 4i 0.756305 0.500000 0.312110 1.14 . .
4 Cr 4i 0.743695 0.000000 0.687890 1.14 . .
5 Cr 4i 0.256305 0.000000 0.312110 1.14 . .
6 Cr 4i 0.243695 0.500000 0.687890 1.14 . .
7 S 4i 0.854270 0.500000 0.014219 0.00 . .
8 S 4i 0.645730 0.000000 0.985781 0.00 . .
9 S 4i 0.617211 0.500000 0.461780 -0.04 . .
10 S 4i 0.882789 0.000000 0.538220 -0.04 . .
11 S 4i 0.354270 0.000000 0.014219 0.00 . .
12 S 4i 0.145730 0.500000 0.985781 0.00 . .
13 S 4i 0.117211 0.000000 0.461780 -0.04 . .
14 S 4i 0.382789 0.500000 0.538220 -0.04 . .
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 Mn 2a 2 Mn 2a 6.52 .
1 Mn 2a 3 Cr 4i 4.16 .
1 Mn 2a 4 Cr 4i 2.94 .
1 Mn 2a 5 Cr 4i 2.94 .
1 Mn 2a 6 Cr 4i 4.16 .
1 Mn 2a 7 S 4i 2.52 .
1 Mn 2a 8 S 4i 4.43 .
1 Mn 2a 9 S 4i 4.77 .
1 Mn 2a 10 S 4i 2.40 .
1 Mn 2a 11 S 4i 4.43 .
1 Mn 2a 12 S 4i 2.52 .
1 Mn 2a 13 S 4i 2.40 .
1 Mn 2a 14 S 4i 4.77 .
2 Mn 2a 3 Cr 4i 2.94 .
2 Mn 2a 4 Cr 4i 4.16 .
2 Mn 2a 5 Cr 4i 4.16 .
2 Mn 2a 6 Cr 4i 2.94 .
2 Mn 2a 7 S 4i 4.43 .
2 Mn 2a 8 S 4i 2.52 .
2 Mn 2a 9 S 4i 2.40 .
2 Mn 2a 10 S 4i 4.77 .
2 Mn 2a 11 S 4i 2.52 .
2 Mn 2a 12 S 4i 4.43 .
2 Mn 2a 13 S 4i 4.77 .
2 Mn 2a 14 S 4i 2.40 .
3 Cr 4i 4 Cr 4i 2.78 .
3 Cr 4i 5 Cr 4i 6.52 .
3 Cr 4i 6 Cr 4i 5.56 .
3 Cr 4i 7 S 4i 2.50 .
3 Cr 4i 8 S 4i 2.45 .
3 Cr 4i 9 S 4i 2.26 .
3 Cr 4i 10 S 4i 2.29 .
3 Cr 4i 11 S 4i 4.89 .
3 Cr 4i 12 S 4i 4.75 .
3 Cr 4i 13 S 4i 4.57 .
3 Cr 4i 14 S 4i 4.87 .
4 Cr 4i 5 Cr 4i 5.56 .
4 Cr 4i 6 Cr 4i 6.52 .
4 Cr 4i 7 S 4i 2.45 .
4 Cr 4i 8 S 4i 2.50 .
4 Cr 4i 9 S 4i 2.29 .
4 Cr 4i 10 S 4i 2.26 .
4 Cr 4i 11 S 4i 4.75 .
4 Cr 4i 12 S 4i 4.89 .
4 Cr 4i 13 S 4i 4.87 .
4 Cr 4i 14 S 4i 4.57 .
5 Cr 4i 6 Cr 4i 2.78 .
5 Cr 4i 7 S 4i 4.89 .
5 Cr 4i 8 S 4i 4.75 .
5 Cr 4i 9 S 4i 4.57 .
5 Cr 4i 10 S 4i 4.87 .
5 Cr 4i 11 S 4i 2.50 .
5 Cr 4i 12 S 4i 2.45 .
5 Cr 4i 13 S 4i 2.26 .
5 Cr 4i 14 S 4i 2.29 .
6 Cr 4i 7 S 4i 4.75 .
6 Cr 4i 8 S 4i 4.89 .
6 Cr 4i 9 S 4i 4.87 .
6 Cr 4i 10 S 4i 4.57 .
6 Cr 4i 11 S 4i 2.45 .
6 Cr 4i 12 S 4i 2.50 .
6 Cr 4i 13 S 4i 2.29 .
6 Cr 4i 14 S 4i 2.26 .
7 S 4i 8 S 4i 3.06 .
7 S 4i 9 S 4i 3.28 .
7 S 4i 10 S 4i 3.31 .
7 S 4i 11 S 4i 6.52 .
7 S 4i 12 S 4i 3.75 .
7 S 4i 13 S 4i 3.61 .
7 S 4i 14 S 4i 5.36 .
8 S 4i 9 S 4i 3.31 .
8 S 4i 10 S 4i 3.28 .
8 S 4i 11 S 4i 3.75 .
8 S 4i 12 S 4i 6.52 .
8 S 4i 13 S 4i 5.36 .
8 S 4i 14 S 4i 3.61 .
9 S 4i 10 S 4i 3.60 .
9 S 4i 11 S 4i 3.61 .
9 S 4i 12 S 4i 5.36 .
9 S 4i 13 S 4i 6.52 .
9 S 4i 14 S 4i 3.17 .
10 S 4i 11 S 4i 5.36 .
10 S 4i 12 S 4i 3.61 .
10 S 4i 13 S 4i 3.17 .
10 S 4i 14 S 4i 6.52 .
11 S 4i 12 S 4i 3.06 .
11 S 4i 13 S 4i 3.28 .
11 S 4i 14 S 4i 3.31 .
12 S 4i 13 S 4i 3.31 .
12 S 4i 14 S 4i 3.28 .
13 S 4i 14 S 4i 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) = (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-1078000
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