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TeMoS4

Alexandria ALEX

Alex-ID: agm005924499 · Space group: P-1 (#2)

Basic Information

Formula
TeMoS4
Alex-ID
agm005924499
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
323.96
ų
Cell a
6.1290
Å
Cell b
7.9613
Å
Cell c
7.4927
Å
α angle
110.98
°
β angle
98.48
°
γ angle
101.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeMoS4
Te
2.00 · 16.7%
Mo
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-0.7327
eV/atom
Corrected total energy
-69.7578
eV
Raw total energy
-64.4502
eV

Electronic Structure

Indirect band gap
0.6044
eV
Direct band gap
0.6392
eV
DOS at Fermi level
-0.1716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

MoS2 TeS2

Computed at

2023-08-05 05:01:48.691168

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: agm005924499).

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 agm005924499
data_agm005924499
_cell_length_a     6.12902
_cell_length_b     7.96134
_cell_length_c     7.49267
_cell_angle_alpha  110.97891
_cell_angle_beta   98.48276
_cell_angle_gamma  101.96762
_cell_volume       323.96129
_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
  Te1 Te 0.29455 0.49358 0.56609 1.00000
  Te2 Te 0.70542 0.50642 0.43392 1.00000
  Mo1 Mo 0.71923 0.00036 0.00006 1.00000
  Mo2 Mo 0.28074 0.99964 0.99994 1.00000
  S1 S 0.08618 0.26366 0.08605 1.00000
  S2 S 0.01682 0.92349 0.20480 1.00000
  S3 S 0.40472 0.85333 0.69415 1.00000
  S4 S 0.59525 0.14667 0.30585 1.00000
  S5 S 0.91379 0.73634 0.91395 1.00000
  S6 S 0.53917 0.20739 0.90980 1.00000
  S7 S 0.46080 0.79261 0.09020 1.00000
  S8 S 0.98315 0.07651 0.79520 1.00000
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