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Ti3Mn2SnS8

Alexandria ALEX

Alex-ID: agm011642998 · Space group: Cm (#8)

Basic Information

Formula
Ti3Mn2SnS8
Alex-ID
agm011642998
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
265.97
ų
Cell a
9.1284
Å
Cell b
9.1284
Å
Cell c
8.7548
Å
α angle
76.02
°
β angle
76.02
°
γ angle
22.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Mn2SnS8
Ti
3.00 · 21.4%
Mn
2.00 · 14.3%
Sn
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-1.3334
eV/atom
Corrected total energy
-97.7145
eV
Raw total energy
-92.4068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
7.6223
Total magnetisation
7.9230
μB

Additional Information

Prototype ID

AB2C3D8_103_spg8

Decomposition

Ti3MnS6 MnS SnS

Computed at

2024-05-05 20:45:33.502659

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011642998).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011642998
data_agm011642998
_cell_length_a     9.12842
_cell_length_b     9.12842
_cell_length_c     8.75481
_cell_angle_alpha  76.02135
_cell_angle_beta   76.02135
_cell_angle_gamma  22.09534
_cell_volume       265.96753
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.80116 0.80116 0.83364 1.00000
  Ti2 Ti 0.21081 0.21081 0.14172 1.00000
  Ti3 Ti 0.16022 0.16022 0.50524 1.00000
  Mn1 Mn 0.82828 0.82828 0.49437 1.00000
  Mn2 Mn 0.50520 0.50520 0.49574 1.00000
  Sn1 Sn 0.98159 0.98159 0.09853 1.00000
  S1 S 0.58854 0.58854 0.66670 1.00000
  S2 S 0.41484 0.41484 0.32120 1.00000
  S3 S 0.25548 0.25548 0.66606 1.00000
  S4 S 0.74114 0.74114 0.32697 1.00000
  S5 S 0.66862 0.66862 0.99386 1.00000
  S6 S 0.34267 0.34267 0.99019 1.00000
  S7 S 0.92385 0.92385 0.64647 1.00000
  S8 S 0.07757 0.07757 0.31934 1.00000
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