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TeMo2Se2S

Alexandria ALEX

Alex-ID: agm005283846 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
TeMo2Se2S
Alex-ID
agm005283846
Elements
4
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
334.52
ų
Cell a
3.3431
Å
Cell b
3.3431
Å
Cell c
34.5626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeMo2Se2S
Te
2.00 · 16.7%
Mo
4.00 · 33.3%
Se
4.00 · 33.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.6987
eV/atom
Corrected total energy
-80.2090
eV
Raw total energy
-78.8820
eV

Electronic Structure

Indirect band gap
0.1599
eV
Direct band gap
0.4885
eV
DOS at Fermi level
0.5652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_470_spg156

Decomposition

Te2Mo MoSe2 MoS2

Computed at

2023-05-06 12:09:18.207294

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: agm005283846).

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 agm005283846
data_agm005283846
_cell_length_a     3.34306
_cell_length_b     3.34306
_cell_length_c     34.56257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       334.52210
_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 0.33333 0.66667 0.74303 1.00000
  Te2 Te 0.33333 0.66667 0.63318 1.00000
  Mo1 Mo 0.33333 0.66667 0.06951 1.00000
  Mo2 Mo 0.33333 0.66667 0.47289 1.00000
  Mo3 Mo 0.66667 0.33333 0.27240 1.00000
  Mo4 Mo 0.66667 0.33333 0.68813 1.00000
  Se1 Se 0.66667 0.33333 0.02129 1.00000
  Se2 Se 0.66667 0.33333 0.42465 1.00000
  Se3 Se 0.66667 0.33333 0.11775 1.00000
  Se4 Se 0.66667 0.33333 0.52111 1.00000
  S1 S 0.33333 0.66667 0.31629 1.00000
  S2 S 0.33333 0.66667 0.22851 1.00000
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