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Mn(TeS3)2

Alexandria ALEX

Alex-ID: agm005689925 · Space group: C2/m (#12)

Basic Information

Formula
Mn(TeS3)2
Alex-ID
agm005689925
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.54
ų
Cell a
3.6459
Å
Cell b
6.8992
Å
Cell c
11.3450
Å
α angle
119.15
°
β angle
90.00
°
γ angle
105.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(TeS3)2
Mn
1.00 · 11.1%
Te
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.5451
eV/atom
Corrected total energy
-45.1234
eV
Raw total energy
-41.1426
eV

Electronic Structure

Indirect band gap
0.2012
eV
Direct band gap
0.2568
eV
DOS at Fermi level
0.5641
Total magnetisation
2.9941
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

TeS2 MnS2

Computed at

2023-07-09 16:46:46.791155

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: agm005689925).

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 agm005689925
data_agm005689925
_cell_length_a     3.64594
_cell_length_b     6.89917
_cell_length_c     11.34496
_cell_angle_alpha  119.15260
_cell_angle_beta   90.00000
_cell_angle_gamma  105.32124
_cell_volume       237.54084
_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
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.65545 0.31091 0.81960 1.00000
  Te2 Te 0.34455 0.68909 0.18040 1.00000
  S1 S 0.98500 0.97001 0.69398 1.00000
  S2 S 0.68352 0.36704 0.09855 1.00000
  S3 S 0.31648 0.63296 0.90145 1.00000
  S4 S 0.63740 0.27480 0.58687 1.00000
  S5 S 0.36260 0.72520 0.41313 1.00000
  S6 S 0.01500 0.02999 0.30602 1.00000
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