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TlSb5Te3

Alexandria ALEX

Alex-ID: agm072642271 · Space group: P1 (#1)

Basic Information

Formula
TlSb5Te3
Alex-ID
agm072642271
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
319.47
ų
Cell a
4.3491
Å
Cell b
8.7462
Å
Cell c
9.9247
Å
α angle
61.55
°
β angle
76.19
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSb5Te3
Tl
1.00 · 11.1%
Sb
5.00 · 55.6%
Te
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.0450
eV/atom
Corrected total energy
-32.8082
eV
Raw total energy
-32.8082
eV

Electronic Structure

Indirect band gap
0.0670
eV
Direct band gap
0.3590
eV
DOS at Fermi level
0.9743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1280_spg8

Decomposition

Sb16Te3 TlSbTe2 Sb2Te3

Computed at

2024-09-24 19:58:42.647615

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: agm072642271).

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 agm072642271
data_agm072642271
_cell_length_a     4.34909
_cell_length_b     8.74624
_cell_length_c     9.92467
_cell_angle_alpha  61.54601
_cell_angle_beta   76.18517
_cell_angle_gamma  89.96349
_cell_volume       319.46879
_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 0.76397 0.14025 0.94429 1.00000
  Sb1 Sb 0.79564 0.68087 0.92818 1.00000
  Sb2 Sb 0.53259 0.38901 0.48365 1.00000
  Sb3 Sb 0.53368 0.85767 0.49331 1.00000
  Sb4 Sb 0.93685 0.60975 0.65960 1.00000
  Sb5 Sb 0.07359 0.22176 0.39793 1.00000
  Te1 Te 0.77192 0.75060 0.25250 1.00000
  Te2 Te 0.22393 0.38534 0.05733 1.00000
  Te3 Te 0.36781 0.96497 0.78316 1.00000
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