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TeCl4

Alexandria ALEX

Alex-ID: agm010174013 · Space group: C2/c (#15)

Basic Information

Formula
TeCl4
Alex-ID
agm010174013
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
373.88
ų
Cell a
7.6957
Å
Cell b
7.6957
Å
Cell c
7.0080
Å
α angle
88.92
°
β angle
88.92
°
γ angle
64.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeCl4
Te
2.00 · 20.0%
Cl
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.0762
eV/atom
Corrected total energy
-27.0764
eV
Raw total energy
-27.0764
eV

Electronic Structure

Indirect band gap
3.1059
eV
Direct band gap
3.1339
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_21_spg43

Decomposition

TeCl4

Computed at

2024-09-13 11:10:59.944512

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: agm010174013).

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 agm010174013
data_agm010174013
_cell_length_a     7.69567
_cell_length_b     7.69567
_cell_length_c     7.00799
_cell_angle_alpha  88.91700
_cell_angle_beta   88.91700
_cell_angle_gamma  64.29901
_cell_volume       373.88372
_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 0.63583 0.36417 0.25000 1.00000
  Te2 Te 0.36417 0.63583 0.75000 1.00000
  Cl1 Cl 0.26113 0.50565 0.05079 1.00000
  Cl2 Cl 0.49435 0.73887 0.44921 1.00000
  Cl3 Cl 0.73887 0.49435 0.94921 1.00000
  Cl4 Cl 0.50565 0.26113 0.55079 1.00000
  Cl5 Cl 0.94062 0.27850 0.38548 1.00000
  Cl6 Cl 0.72150 0.05938 0.11452 1.00000
  Cl7 Cl 0.05938 0.72150 0.61452 1.00000
  Cl8 Cl 0.27850 0.94062 0.88548 1.00000
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