Navigation

HEAS Data Platform · Materials Science Database

TlTeCl5

Alexandria ALEX

Alex-ID: agm005754752 · Space group: C2/c (#15)

Basic Information

Formula
TlTeCl5
Alex-ID
agm005754752
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
499.70
ų
Cell a
7.4360
Å
Cell b
7.4360
Å
Cell c
10.6717
Å
α angle
95.36
°
β angle
111.29
°
γ angle
110.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTeCl5
Tl
2.00 · 14.3%
Te
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-1.1119
eV/atom
Corrected total energy
-39.1217
eV
Raw total energy
-39.1217
eV

Electronic Structure

Indirect band gap
0.4752
eV
Direct band gap
0.4752
eV
DOS at Fermi level
-0.1105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

Tl2TeCl6 TeCl4

Computed at

2023-07-14 00:50:30.050397

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: agm005754752).

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 agm005754752
data_agm005754752
_cell_length_a     7.43595
_cell_length_b     7.43595
_cell_length_c     10.67170
_cell_angle_alpha  95.36127
_cell_angle_beta   111.28824
_cell_angle_gamma  110.17332
_cell_volume       499.69591
_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 0.72686 0.47686 0.25000 1.00000
  Tl2 Tl 0.27314 0.52314 0.75000 1.00000
  Te1 Te 0.00003 0.00000 0.00003 1.00000
  Te2 Te 0.50002 0.99999 0.50003 1.00000
  Cl1 Cl 0.80893 0.12626 0.11196 1.00000
  Cl2 Cl 0.15810 0.78161 0.50855 1.00000
  Cl3 Cl 0.48571 0.30303 0.61196 1.00000
  Cl4 Cl 0.29304 0.04306 0.24998 1.00000
  Cl5 Cl 0.77305 0.64955 0.99144 1.00000
  Cl6 Cl 0.22695 0.35046 0.00855 1.00000
  Cl7 Cl 0.70692 0.95694 0.74998 1.00000
  Cl8 Cl 0.51429 0.69697 0.38804 1.00000
  Cl9 Cl 0.84190 0.21839 0.49145 1.00000
  Cl10 Cl 0.19107 0.87374 0.88804 1.00000
Get direct link