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Te(HI3)2

Alexandria ALEX

Alex-ID: agm005685482 · Space group: C2/c (#15)

Basic Information

Formula
Te(HI3)2
Alex-ID
agm005685482
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
791.93
ų
Cell a
7.3136
Å
Cell b
10.5378
Å
Cell c
10.5378
Å
α angle
82.13
°
β angle
97.63
°
γ angle
97.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(HI3)2
Te
2.00 · 11.1%
H
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.0670
eV/atom
Corrected total energy
-39.0499
eV
Raw total energy
-39.0499
eV

Electronic Structure

Indirect band gap
1.7855
eV
Direct band gap
1.8201
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1186_spg15

Decomposition

TeI4 H6I I

Computed at

2023-07-07 08:47:56.505511

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: agm005685482).

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 agm005685482
data_agm005685482
_cell_length_a     7.31358
_cell_length_b     10.53783
_cell_length_c     10.53783
_cell_angle_alpha  82.13058
_cell_angle_beta   97.62680
_cell_angle_gamma  97.62681
_cell_volume       791.93250
_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 0.25000 0.90408 0.09592 1.00000
  Te2 Te 0.75000 0.09592 0.90408 1.00000
  H1 H 0.20654 0.34762 0.39025 1.00000
  H2 H 0.29346 0.60975 0.65238 1.00000
  H3 H 0.79346 0.65238 0.60975 1.00000
  H4 H 0.70654 0.39025 0.34762 1.00000
  I1 I 0.38964 0.27921 0.46204 1.00000
  I2 I 0.11036 0.53796 0.72079 1.00000
  I3 I 0.61036 0.72079 0.53796 1.00000
  I4 I 0.88964 0.46204 0.27921 1.00000
  I5 I 0.86081 0.12390 0.65498 1.00000
  I6 I 0.63919 0.34502 0.87610 1.00000
  I7 I 0.13919 0.87610 0.34502 1.00000
  I8 I 0.36081 0.65498 0.12390 1.00000
  I9 I 0.12145 0.18634 0.03754 1.00000
  I10 I 0.37855 0.96246 0.81366 1.00000
  I11 I 0.87855 0.81366 0.96246 1.00000
  I12 I 0.62145 0.03754 0.18634 1.00000
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