Navigation

HEAS Data Platform · Materials Science Database

Tl3(SbTe2)4

Alexandria ALEX

Alex-ID: agm003384751 · Space group: C2/m (#12)

Basic Information

Formula
Tl3(SbTe2)4
Alex-ID
agm003384751
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
514.67
ų
Cell a
8.9040
Å
Cell b
8.9822
Å
Cell c
8.9822
Å
α angle
90.03
°
β angle
119.55
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(SbTe2)4
Tl
3.00 · 20.0%
Sb
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.1262
eV/atom
Corrected total energy
-50.6145
eV
Raw total energy
-50.6145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

TlSbTe2 Sb2Te3 Te

Computed at

2022-03-13 11:10:13.727753

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: agm003384751).

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 agm003384751
data_agm003384751
_cell_length_a     8.90400
_cell_length_b     8.98216
_cell_length_c     8.98216
_cell_angle_alpha  90.02562
_cell_angle_beta   119.55096
_cell_angle_gamma  119.55096
_cell_volume       514.67107
_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 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  Sb4 Sb 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.48930 0.23667 0.23667 1.00000
  Te2 Te 0.00000 0.75401 0.24599 1.00000
  Te3 Te 0.98390 0.23950 0.23950 1.00000
  Te4 Te 0.50000 0.75689 0.24311 1.00000
  Te5 Te 0.50000 0.24311 0.75689 1.00000
  Te6 Te 0.01610 0.76050 0.76050 1.00000
  Te7 Te 0.00000 0.24599 0.75401 1.00000
  Te8 Te 0.51070 0.76333 0.76333 1.00000
Get direct link