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Tl(TeCl4)2

Alexandria ALEX

Alex-ID: agm005999130 · Space group: P-3m1 (#164)

Basic Information

Formula
Tl(TeCl4)2
Alex-ID
agm005999130
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
410.59
ų
Cell a
5.4746
Å
Cell b
9.3061
Å
Cell c
9.3061
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(TeCl4)2
Tl
1.00 · 9.1%
Te
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.9715
eV/atom
Corrected total energy
-29.3671
eV
Raw total energy
-29.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Tl2TeCl6 TeCl4 Te

Computed at

2023-09-26 04:00:29

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: agm005999130).

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 agm005999130
data_agm005999130
_cell_length_a     5.47459
_cell_length_b     9.30611
_cell_length_c     9.30609
_cell_angle_alpha  120.00122
_cell_angle_beta   90.00198
_cell_angle_gamma  90.00064
_cell_volume       410.59387
_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
  Tl1 Tl 0.00000 0.00000 0.99999 1.00000
  Te1 Te 0.25831 0.33335 0.66670 1.00000
  Te2 Te 0.74169 0.66665 0.33328 1.00000
  Cl1 Cl 0.24016 0.66664 0.33327 1.00000
  Cl2 Cl 0.75984 0.33336 0.66670 1.00000
  Cl3 Cl 0.73434 0.81941 0.17856 1.00000
  Cl4 Cl 0.26564 0.17858 0.35925 1.00000
  Cl5 Cl 0.26567 0.64084 0.81930 1.00000
  Cl6 Cl 0.26566 0.18060 0.82142 1.00000
  Cl7 Cl 0.73436 0.82142 0.64073 1.00000
  Cl8 Cl 0.73433 0.35916 0.18070 1.00000
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