Material:

Ti4MnS8

ID:

MMD-2869

Explore database:

Compounds with the same formula: Ti4MnS8 (1 entry found)
Compounds with the same elements: Ti-Mn-S (2 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

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Ti4MnS8

The number of formula units per unit cell

1

The total number of atoms per unit cell

13

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

3.4428

b (Å)

3.4428

c (Å)

23.6824

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

243.101

Density (g/cm3)

3.435

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1210.7 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: Ti4MnS8

1 entry found

Compounds with the same elements: Ti-Mn-S

2 entries found

Binary compounds in Ti-Mn system

2 entries found

Binary compounds in Ti-S system

No entries found

Binary compounds in Mn-S system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.33 μB/cell

Averaged magnetic moment

0.26 μB/atom

Magnetic polarization, Js = μ0Ms

0.16 T (= 127.3 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 Ti 2c 0.000000 0.000000 0.626730 -0.19 . .
2 Ti 2c 0.000000 0.000000 0.373270 -0.19 . .
3 Ti 2c 0.000000 0.000000 0.124953 -0.00 . .
4 Ti 2c 0.000000 0.000000 0.875047 -0.00 . .
5 Mn 1b 0.000000 0.000000 0.500000 3.44 . .
6 S 2d 0.333333 0.666667 0.561475 0.04 . .
7 S 2d 0.333333 0.666667 0.315331 0.01 . .
8 S 2d 0.333333 0.666667 0.065243 0.00 . .
9 S 2d 0.333333 0.666667 0.815134 0.00 . .
10 S 2d 0.666667 0.333333 0.438525 0.04 . .
11 S 2d 0.666667 0.333333 0.184866 0.00 . .
12 S 2d 0.666667 0.333333 0.934757 0.00 . .
13 S 2d 0.666667 0.333333 0.684669 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 Ti 2c 2 Ti 2c 6.00 .
1 Ti 2c 3 Ti 2c 11.80 .
1 Ti 2c 4 Ti 2c 5.88 .
1 Ti 2c 5 Mn 1b 3.00 .
1 Ti 2c 6 S 2d 2.52 .
1 Ti 2c 7 S 2d 7.64 .
1 Ti 2c 8 S 2d 10.57 .
1 Ti 2c 9 S 2d 4.88 .
1 Ti 2c 10 S 2d 4.88 .
1 Ti 2c 11 S 2d 10.65 .
1 Ti 2c 12 S 2d 7.56 .
1 Ti 2c 13 S 2d 2.42 .
2 Ti 2c 3 Ti 2c 5.88 .
2 Ti 2c 4 Ti 2c 11.80 .
2 Ti 2c 5 Mn 1b 3.00 .
2 Ti 2c 6 S 2d 4.88 .
2 Ti 2c 7 S 2d 2.42 .
2 Ti 2c 8 S 2d 7.56 .
2 Ti 2c 9 S 2d 10.65 .
2 Ti 2c 10 S 2d 2.52 .
2 Ti 2c 11 S 2d 4.88 .
2 Ti 2c 12 S 2d 10.57 .
2 Ti 2c 13 S 2d 7.64 .
3 Ti 2c 4 Ti 2c 5.92 .
3 Ti 2c 5 Mn 1b 8.88 .
3 Ti 2c 6 S 2d 10.53 .
3 Ti 2c 7 S 2d 4.93 .
3 Ti 2c 8 S 2d 2.44 .
3 Ti 2c 9 S 2d 7.60 .
3 Ti 2c 10 S 2d 7.69 .
3 Ti 2c 11 S 2d 2.44 .
3 Ti 2c 12 S 2d 4.92 .
3 Ti 2c 13 S 2d 10.61 .
4 Ti 2c 5 Mn 1b 8.88 .
4 Ti 2c 6 S 2d 7.69 .
4 Ti 2c 7 S 2d 10.61 .
4 Ti 2c 8 S 2d 4.92 .
4 Ti 2c 9 S 2d 2.44 .
4 Ti 2c 10 S 2d 10.53 .
4 Ti 2c 11 S 2d 7.60 .
4 Ti 2c 12 S 2d 2.44 .
4 Ti 2c 13 S 2d 4.93 .
5 Mn 1b 6 S 2d 2.46 .
5 Mn 1b 7 S 2d 4.80 .
5 Mn 1b 8 S 2d 10.49 .
5 Mn 1b 9 S 2d 7.72 .
5 Mn 1b 10 S 2d 2.46 .
5 Mn 1b 11 S 2d 7.72 .
5 Mn 1b 12 S 2d 10.49 .
5 Mn 1b 13 S 2d 4.80 .
6 S 2d 7 S 2d 5.83 .
6 S 2d 8 S 2d 11.75 .
6 S 2d 9 S 2d 6.01 .
6 S 2d 10 S 2d 3.53 .
6 S 2d 11 S 2d 9.14 .
6 S 2d 12 S 2d 9.06 .
6 S 2d 13 S 2d 3.53 .
7 S 2d 8 S 2d 5.92 .
7 S 2d 9 S 2d 11.84 .
7 S 2d 10 S 2d 3.53 .
7 S 2d 11 S 2d 3.67 .
7 S 2d 12 S 2d 9.23 .
7 S 2d 13 S 2d 8.97 .
8 S 2d 9 S 2d 5.92 .
8 S 2d 10 S 2d 9.06 .
8 S 2d 11 S 2d 3.46 .
8 S 2d 12 S 2d 3.67 .
8 S 2d 13 S 2d 9.23 .
9 S 2d 10 S 2d 9.14 .
9 S 2d 11 S 2d 8.98 .
9 S 2d 12 S 2d 3.46 .
9 S 2d 13 S 2d 3.67 .
10 S 2d 11 S 2d 6.01 .
10 S 2d 12 S 2d 11.75 .
10 S 2d 13 S 2d 5.83 .
11 S 2d 12 S 2d 5.92 .
11 S 2d 13 S 2d 11.84 .
12 S 2d 13 S 2d 5.92 .
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-1217215
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