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Th(Te4Cl3)2

Alexandria ALEX

Alex-ID: agm072905089 · Space group: P-1 (#2)

Basic Information

Formula
Th(Te4Cl3)2
Alex-ID
agm072905089
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
586.87
ų
Cell a
9.9151
Å
Cell b
10.1089
Å
Cell c
9.2632
Å
α angle
93.62
°
β angle
68.67
°
γ angle
134.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Te4Cl3)2
Th
1.00 · 6.7%
Te
8.00 · 53.3%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-1.0207
eV/atom
Corrected total energy
-55.3889
eV
Raw total energy
-55.3889
eV

Electronic Structure

Indirect band gap
0.6517
eV
Direct band gap
0.6517
eV
DOS at Fermi level
-0.2928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_69_spg148

Decomposition

TeCl4 Te ThCl4

Computed at

2024-10-05 22:32:07.865658

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: agm072905089).

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 agm072905089
data_agm072905089
_cell_length_a     9.91512
_cell_length_b     10.10886
_cell_length_c     9.26316
_cell_angle_alpha  93.62365
_cell_angle_beta   68.66572
_cell_angle_gamma  134.79977
_cell_volume       586.87167
_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 0.50035 0.74277 0.69418 1.00000
  Te2 Te 0.49965 0.25723 0.30582 1.00000
  Te3 Te 0.65784 0.10714 0.59380 1.00000
  Te4 Te 0.12154 0.55911 0.70270 1.00000
  Te5 Te 0.90740 0.65381 0.51785 1.00000
  Te6 Te 0.34216 0.89286 0.40620 1.00000
  Te7 Te 0.87846 0.44089 0.29730 1.00000
  Te8 Te 0.09260 0.34619 0.48215 1.00000
  Cl1 Cl 0.62144 0.65256 0.21503 1.00000
  Cl2 Cl 0.15533 0.85556 0.93647 1.00000
  Cl3 Cl 0.10758 0.10750 0.24599 1.00000
  Cl4 Cl 0.37856 0.34744 0.78497 1.00000
  Cl5 Cl 0.84467 0.14444 0.06353 1.00000
  Cl6 Cl 0.89242 0.89250 0.75401 1.00000
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