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Tl12CdTe7

Alexandria ALEX

Alex-ID: agm005776343 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tl12CdTe7
Alex-ID
agm005776343
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
791.82
ų
Cell a
12.1840
Å
Cell b
9.5675
Å
Cell c
9.5675
Å
α angle
103.28
°
β angle
115.12
°
γ angle
115.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12CdTe7
Tl
12.00 · 60.0%
Cd
1.00 · 5.0%
Te
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.2406
eV/atom
Corrected total energy
-56.1219
eV
Raw total energy
-56.1219
eV

Electronic Structure

Indirect band gap
0.7652
eV
Direct band gap
0.8235
eV
DOS at Fermi level
-0.2923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_46_spg148

Decomposition

CdTe Tl2Te

Computed at

2023-07-15 18:21:13.571686

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: agm005776343).

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 agm005776343
data_agm005776343
_cell_length_a     12.18398
_cell_length_b     9.56750
_cell_length_c     9.56750
_cell_angle_alpha  103.28001
_cell_angle_beta   115.11850
_cell_angle_gamma  115.11850
_cell_volume       791.82359
_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 0.16948 0.50171 0.25449 1.00000
  Tl2 Tl 0.08501 0.25449 0.75278 1.00000
  Tl3 Tl 0.64011 0.80046 0.13005 1.00000
  Tl4 Tl 0.48995 0.13005 0.32959 1.00000
  Tl5 Tl 0.33223 0.24722 0.50171 1.00000
  Tl6 Tl 0.16035 0.67041 0.80046 1.00000
  Tl7 Tl 0.83965 0.32959 0.19954 1.00000
  Tl8 Tl 0.66777 0.75278 0.49829 1.00000
  Tl9 Tl 0.51005 0.86995 0.67041 1.00000
  Tl10 Tl 0.35989 0.19954 0.86995 1.00000
  Tl11 Tl 0.91499 0.74551 0.24722 1.00000
  Tl12 Tl 0.83052 0.49829 0.74551 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.14793 0.81005 0.14465 1.00000
  Te2 Te 0.99672 0.14465 0.33460 1.00000
  Te3 Te 0.66212 0.66540 0.81005 1.00000
  Te4 Te 0.50000 0.00000 0.00000 1.00000
  Te5 Te 0.33788 0.33460 0.18995 1.00000
  Te6 Te 0.00328 0.85535 0.66540 1.00000
  Te7 Te 0.85207 0.18995 0.85535 1.00000
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