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Th(TeI2)2

Alexandria ALEX

Alex-ID: agm005996534 · Space group: C2/m (#12)

Basic Information

Formula
Th(TeI2)2
Alex-ID
agm005996534
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.28
ų
Cell a
4.6729
Å
Cell b
7.3722
Å
Cell c
12.4343
Å
α angle
111.29
°
β angle
100.54
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(TeI2)2
Th
1.00 · 14.3%
Te
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-0.7426
eV/atom
Corrected total energy
-25.1046
eV
Raw total energy
-25.1046
eV

Electronic Structure

Indirect band gap
0.3878
eV
Direct band gap
0.7019
eV
DOS at Fermi level
0.8170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3268_spg12

Decomposition

ThI4 Te

Computed at

2023-10-16 11:44:35

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: agm005996534).

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 agm005996534
data_agm005996534
_cell_length_a     4.67287
_cell_length_b     7.37219
_cell_length_c     12.43434
_cell_angle_alpha  111.28994
_cell_angle_beta   100.54180
_cell_angle_gamma  90.13324
_cell_volume       391.27744
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.25066 0.60105 0.50083 1.00000
  Te2 Te 0.74934 0.39895 0.49917 1.00000
  I1 I 0.10339 0.89670 0.21321 1.00000
  I2 I 0.89661 0.10330 0.78679 1.00000
  I3 I 0.44544 0.69706 0.89028 1.00000
  I4 I 0.55456 0.30294 0.10972 1.00000
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