Material:

Ti5MnS10

ID:

MMD-2866

Explore database:

Compounds with the same formula: Ti5MnS10 (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

Ti5MnS10

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

3.4343

b (Å)

3.4343

c (Å)

29.9603

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

306.021

Density (g/cm3)

3.337

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1227.4 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: Ti5MnS10

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

3.35 μB/cell

Averaged magnetic moment

0.21 μB/atom

Magnetic polarization, Js = μ0Ms

0.13 T (= 103.5 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 0.601860 -0.20 . .
2 Ti 2c 0.000000 0.000000 0.398140 -0.20 . .
3 Ti 2c 0.000000 0.000000 0.199826 -0.00 . .
4 Ti 2c 0.000000 0.000000 0.000000 -0.00 . .
5 Ti 1a 0.000000 0.000000 0.800174 -0.00 . .
6 Mn 1b 0.000000 0.000000 0.500000 3.50 . .
7 S 2d 0.333333 0.666667 0.549753 0.04 . .
8 S 2d 0.333333 0.666667 0.352302 0.01 . .
9 S 2d 0.333333 0.666667 0.152760 0.00 . .
10 S 2d 0.333333 0.666667 0.952840 0.00 . .
11 S 2d 0.333333 0.666667 0.752887 0.00 . .
12 S 2d 0.666667 0.333333 0.450247 0.04 . .
13 S 2d 0.666667 0.333333 0.247113 0.00 . .
14 S 2d 0.666667 0.333333 0.047160 0.00 . .
15 S 2d 0.666667 0.333333 0.847240 0.00 . .
16 S 2d 0.666667 0.333333 0.647698 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 6.10 .
1 Ti 2c 3 Ti 2c 12.05 .
1 Ti 2c 4 Ti 2c 11.93 .
1 Ti 2c 5 Ti 1a 5.94 .
1 Ti 2c 6 Mn 1b 3.05 .
1 Ti 2c 7 S 2d 2.52 .
1 Ti 2c 8 S 2d 7.74 .
1 Ti 2c 9 S 2d 13.60 .
1 Ti 2c 10 S 2d 10.70 .
1 Ti 2c 11 S 2d 4.94 .
1 Ti 2c 12 S 2d 4.96 .
1 Ti 2c 13 S 2d 10.81 .
1 Ti 2c 14 S 2d 13.49 .
1 Ti 2c 15 S 2d 7.61 .
1 Ti 2c 16 S 2d 2.41 .
2 Ti 2c 3 Ti 2c 5.94 .
2 Ti 2c 4 Ti 2c 11.93 .
2 Ti 2c 5 Ti 1a 12.05 .
2 Ti 2c 6 Mn 1b 3.05 .
2 Ti 2c 7 S 2d 4.96 .
2 Ti 2c 8 S 2d 2.41 .
2 Ti 2c 9 S 2d 7.61 .
2 Ti 2c 10 S 2d 13.49 .
2 Ti 2c 11 S 2d 10.81 .
2 Ti 2c 12 S 2d 2.52 .
2 Ti 2c 13 S 2d 4.94 .
2 Ti 2c 14 S 2d 10.70 .
2 Ti 2c 15 S 2d 13.60 .
2 Ti 2c 16 S 2d 7.74 .
3 Ti 2c 4 Ti 2c 5.99 .
3 Ti 2c 5 Ti 1a 11.97 .
3 Ti 2c 6 Mn 1b 8.99 .
3 Ti 2c 7 S 2d 10.67 .
3 Ti 2c 8 S 2d 4.98 .
3 Ti 2c 9 S 2d 2.43 .
3 Ti 2c 10 S 2d 7.66 .
3 Ti 2c 11 S 2d 13.54 .
3 Ti 2c 12 S 2d 7.76 .
3 Ti 2c 13 S 2d 2.44 .
3 Ti 2c 14 S 2d 4.99 .
3 Ti 2c 15 S 2d 10.75 .
3 Ti 2c 16 S 2d 13.56 .
4 Ti 2c 5 Ti 1a 5.99 .
4 Ti 2c 6 Mn 1b 14.98 .
4 Ti 2c 7 S 2d 13.63 .
4 Ti 2c 8 S 2d 10.74 .
4 Ti 2c 9 S 2d 4.99 .
4 Ti 2c 10 S 2d 2.43 .
4 Ti 2c 11 S 2d 7.66 .
4 Ti 2c 12 S 2d 13.63 .
4 Ti 2c 13 S 2d 7.66 .
4 Ti 2c 14 S 2d 2.43 .
4 Ti 2c 15 S 2d 4.99 .
4 Ti 2c 16 S 2d 10.74 .
5 Ti 1a 6 Mn 1b 8.99 .
5 Ti 1a 7 S 2d 7.76 .
5 Ti 1a 8 S 2d 13.56 .
5 Ti 1a 9 S 2d 10.75 .
5 Ti 1a 10 S 2d 4.99 .
5 Ti 1a 11 S 2d 2.44 .
5 Ti 1a 12 S 2d 10.67 .
5 Ti 1a 13 S 2d 13.54 .
5 Ti 1a 14 S 2d 7.66 .
5 Ti 1a 15 S 2d 2.43 .
5 Ti 1a 16 S 2d 4.98 .
6 Mn 1b 7 S 2d 2.48 .
6 Mn 1b 8 S 2d 4.85 .
6 Mn 1b 9 S 2d 10.59 .
6 Mn 1b 10 S 2d 13.71 .
6 Mn 1b 11 S 2d 7.83 .
6 Mn 1b 12 S 2d 2.48 .
6 Mn 1b 13 S 2d 7.83 .
6 Mn 1b 14 S 2d 13.71 .
6 Mn 1b 15 S 2d 10.59 .
6 Mn 1b 16 S 2d 4.85 .
7 S 2d 8 S 2d 5.92 .
7 S 2d 9 S 2d 11.89 .
7 S 2d 10 S 2d 12.08 .
7 S 2d 11 S 2d 6.09 .
7 S 2d 12 S 2d 3.58 .
7 S 2d 13 S 2d 9.28 .
7 S 2d 14 S 2d 15.03 .
7 S 2d 15 S 2d 9.13 .
7 S 2d 16 S 2d 3.54 .
8 S 2d 9 S 2d 5.98 .
8 S 2d 10 S 2d 11.97 .
8 S 2d 11 S 2d 12.00 .
8 S 2d 12 S 2d 3.54 .
8 S 2d 13 S 2d 3.72 .
8 S 2d 14 S 2d 9.35 .
8 S 2d 15 S 2d 14.96 .
8 S 2d 16 S 2d 9.07 .
9 S 2d 10 S 2d 5.99 .
9 S 2d 11 S 2d 11.98 .
9 S 2d 12 S 2d 9.13 .
9 S 2d 13 S 2d 3.45 .
9 S 2d 14 S 2d 3.73 .
9 S 2d 15 S 2d 9.37 .
9 S 2d 16 S 2d 14.96 .
10 S 2d 11 S 2d 5.99 .
10 S 2d 12 S 2d 15.03 .
10 S 2d 13 S 2d 9.04 .
10 S 2d 14 S 2d 3.45 .
10 S 2d 15 S 2d 3.73 .
10 S 2d 16 S 2d 9.35 .
11 S 2d 12 S 2d 9.28 .
11 S 2d 13 S 2d 14.94 .
11 S 2d 14 S 2d 9.04 .
11 S 2d 15 S 2d 3.45 .
11 S 2d 16 S 2d 3.72 .
12 S 2d 13 S 2d 6.09 .
12 S 2d 14 S 2d 12.08 .
12 S 2d 15 S 2d 11.89 .
12 S 2d 16 S 2d 5.92 .
13 S 2d 14 S 2d 5.99 .
13 S 2d 15 S 2d 11.98 .
13 S 2d 16 S 2d 12.00 .
14 S 2d 15 S 2d 5.99 .
14 S 2d 16 S 2d 11.97 .
15 S 2d 16 S 2d 5.98 .
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-1217196
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