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Te4MoW3Se4

Alexandria ALEX

Alex-ID: agm005240963 · Space group: P3m1 (#156)

Basic Information

Formula
Te4MoW3Se4
Alex-ID
agm005240963
Elements
4
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
297.37
ų
Cell a
3.4363
Å
Cell b
3.4363
Å
Cell c
29.0799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4MoW3Se4
Te
4.00 · 33.3%
Mo
1.00 · 8.3%
W
3.00 · 25.0%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.3218
eV/atom
Corrected total energy
-80.0816
eV
Raw total energy
-80.0816
eV

Electronic Structure

Indirect band gap
0.2892
eV
Direct band gap
0.2892
eV
DOS at Fermi level
0.0348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4_15_spg156

Decomposition

Te2W Te2Mo WSe2

Computed at

2023-05-06 04:42:54.945851

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: agm005240963).

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 agm005240963
data_agm005240963
_cell_length_a     3.43629
_cell_length_b     3.43629
_cell_length_c     29.07994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       297.37449
_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 0.66667 0.33333 0.80929 1.00000
  Te2 Te 0.00000 0.00000 0.94191 1.00000
  Te3 Te 0.00000 0.00000 0.07031 1.00000
  Te4 Te 0.66667 0.33333 0.68090 1.00000
  Mo1 Mo 0.00000 0.00000 0.25680 1.00000
  W1 W 0.66667 0.33333 0.00613 1.00000
  W2 W 0.66667 0.33333 0.49491 1.00000
  W3 W 0.00000 0.00000 0.74508 1.00000
  Se1 Se 0.66667 0.33333 0.31303 1.00000
  Se2 Se 0.00000 0.00000 0.43846 1.00000
  Se3 Se 0.00000 0.00000 0.55139 1.00000
  Se4 Se 0.66667 0.33333 0.20053 1.00000
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