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Tl10(TeCl)3

Alexandria ALEX

Alex-ID: agm005669557 · Space group: P-62m (#189)

Basic Information

Formula
Tl10(TeCl)3
Alex-ID
agm005669557
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
559.72
ų
Cell a
6.9783
Å
Cell b
9.6238
Å
Cell c
9.6238
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl10(TeCl)3
Tl
10.00 · 62.5%
Te
3.00 · 18.8%
Cl
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.6021
eV/atom
Corrected total energy
-46.4832
eV
Raw total energy
-46.4832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_27_spg189

Decomposition

Tl2Te Tl TlCl

Computed at

2023-06-19 14:41:43.419692

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: agm005669557).

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 agm005669557
data_agm005669557
_cell_length_a     6.97825
_cell_length_b     9.62380
_cell_length_c     9.62380
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.72013
_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 0.24754 0.66667 0.33333 1.00000
  Tl2 Tl 0.24754 0.33333 0.66667 1.00000
  Tl3 Tl 0.75246 0.33333 0.66667 1.00000
  Tl4 Tl 0.75246 0.66667 0.33333 1.00000
  Tl5 Tl 0.50000 1.00000 0.75908 1.00000
  Tl6 Tl 0.50000 0.75908 1.00000 1.00000
  Tl7 Tl 0.50000 0.24092 0.24092 1.00000
  Tl8 Tl 0.00000 0.00000 0.34327 1.00000
  Tl9 Tl 0.00000 0.34327 0.00000 1.00000
  Tl10 Tl 0.00000 0.65673 0.65673 1.00000
  Te1 Te 0.50000 1.00000 0.42209 1.00000
  Te2 Te 0.50000 0.42209 1.00000 1.00000
  Te3 Te 0.50000 0.57791 0.57791 1.00000
  Cl1 Cl 0.00000 0.00000 0.71761 1.00000
  Cl2 Cl 0.00000 0.71761 0.00000 1.00000
  Cl3 Cl 0.00000 0.28239 0.28239 1.00000
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