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Te2Mo2WSe4

Alexandria ALEX

Alex-ID: agm005504746 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Te2Mo2WSe4
Alex-ID
agm005504746
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
223.35
ų
Cell a
3.3942
Å
Cell b
3.3942
Å
Cell c
22.3863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Mo2WSe4
Te
2.00 · 22.2%
Mo
2.00 · 22.2%
W
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.4807
eV/atom
Corrected total energy
-59.1871
eV
Raw total energy
-59.1871
eV

Electronic Structure

Indirect band gap
0.5318
eV
Direct band gap
0.6007
eV
DOS at Fermi level
-0.0021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_95_spg156

Decomposition

MoWSe4 Te2Mo

Computed at

2023-03-19 16:00:04.433720

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: agm005504746).

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 agm005504746
data_agm005504746
_cell_length_a     3.39421
_cell_length_b     3.39421
_cell_length_c     22.38629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.35273
_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 0.94077 1.00000
  Te2 Te 0.33333 0.66667 0.10827 1.00000
  Mo1 Mo 0.00000 0.00000 0.02451 1.00000
  Mo2 Mo 0.33333 0.66667 0.35015 1.00000
  W1 W 0.00000 0.00000 0.66629 1.00000
  Se1 Se 0.00000 0.00000 0.42381 1.00000
  Se2 Se 0.33333 0.66667 0.59231 1.00000
  Se3 Se 0.33333 0.66667 0.74025 1.00000
  Se4 Se 0.00000 0.00000 0.27647 1.00000
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