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In3TeCl7

Alexandria ALEX

Alex-ID: agm005990312 · Space group: Cm (#8)

Basic Information

Formula
In3TeCl7
Alex-ID
agm005990312
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
353.21
ų
Cell a
7.7604
Å
Cell b
7.7682
Å
Cell c
7.7991
Å
α angle
74.51
°
β angle
60.16
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3TeCl7
In
3.00 · 27.3%
Te
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-1.3247
eV/atom
Corrected total energy
-34.7996
eV
Raw total energy
-34.7996
eV

Electronic Structure

Indirect band gap
2.1269
eV
Direct band gap
2.1269
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

InTeCl InCl3

Computed at

2023-08-11 20:00:26.413925

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: agm005990312).

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 agm005990312
data_agm005990312
_cell_length_a     7.76038
_cell_length_b     7.76815
_cell_length_c     7.79907
_cell_angle_alpha  74.50697
_cell_angle_beta   60.16397
_cell_angle_gamma  60.03308
_cell_volume       353.20901
_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
  In1 In 0.06073 0.26654 0.61200 1.00000
  In2 In 0.58228 0.74596 0.61190 1.00000
  In3 In 0.05986 0.74596 0.61190 1.00000
  Te1 Te 0.76663 0.57858 0.88816 1.00000
  Cl1 Cl 0.34153 0.92604 0.39091 1.00000
  Cl2 Cl 0.30177 0.59944 0.79702 1.00000
  Cl3 Cl 0.85578 0.90199 0.38644 1.00000
  Cl4 Cl 0.30206 0.07310 0.79814 1.00000
  Cl5 Cl 0.82671 0.07310 0.79814 1.00000
  Cl6 Cl 0.32167 0.43591 0.38709 1.00000
  Cl7 Cl 0.85532 0.43591 0.38709 1.00000
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