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Te2Se3Cl

Alexandria ALEX

Alex-ID: agm005691940 · Space group: P-1 (#2)

Basic Information

Formula
Te2Se3Cl
Alex-ID
agm005691940
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
400.00
ų
Cell a
4.0648
Å
Cell b
8.4134
Å
Cell c
12.6459
Å
α angle
91.53
°
β angle
111.65
°
γ angle
94.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Se3Cl
Te
4.00 · 33.3%
Se
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-38.4537
eV
Raw total energy
-38.4537
eV

Electronic Structure

Indirect band gap
0.5642
eV
Direct band gap
0.7487
eV
DOS at Fermi level
-0.1626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2309_spg2

Decomposition

TeSe2 TeSe TeCl4

Computed at

2023-08-17 09:50:57.603113

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: agm005691940).

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 agm005691940
data_agm005691940
_cell_length_a     4.06476
_cell_length_b     8.41345
_cell_length_c     12.64589
_cell_angle_alpha  91.52833
_cell_angle_beta   111.64548
_cell_angle_gamma  94.51775
_cell_volume       400.00214
_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 0.56924 0.32715 0.41240 1.00000
  Te2 Te 0.43076 0.67285 0.58760 1.00000
  Te3 Te 0.91050 0.06769 0.13912 1.00000
  Te4 Te 0.08950 0.93231 0.86088 1.00000
  Se1 Se 0.63676 0.62112 0.39596 1.00000
  Se2 Se 0.67809 0.16480 0.92260 1.00000
  Se3 Se 0.51700 0.30180 0.18444 1.00000
  Se4 Se 0.36324 0.37888 0.60404 1.00000
  Se5 Se 0.48300 0.69820 0.81556 1.00000
  Se6 Se 0.32191 0.83520 0.07740 1.00000
  Cl1 Cl 0.13049 0.98379 0.35302 1.00000
  Cl2 Cl 0.86951 0.01621 0.64698 1.00000
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