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Tl8Sb2Se

Alexandria ALEX

Alex-ID: agm005845809 · Space group: C2/m (#12)

Basic Information

Formula
Tl8Sb2Se
Alex-ID
agm005845809
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.04
ų
Cell a
4.5866
Å
Cell b
7.7015
Å
Cell c
13.2609
Å
α angle
126.24
°
β angle
99.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Sb2Se
Tl
8.00 · 72.7%
Sb
2.00 · 18.2%
Se
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.0945
eV/atom
Corrected total energy
-31.7046
eV
Raw total energy
-31.7046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2177
eV
DOS at Fermi level
2.5565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1236_spg12

Decomposition

Tl5Sb Tl2Sb Tl2Se

Computed at

2023-09-30 04:35:17

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: agm005845809).

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 agm005845809
data_agm005845809
_cell_length_a     4.58662
_cell_length_b     7.70154
_cell_length_c     13.26094
_cell_angle_alpha  126.23627
_cell_angle_beta   99.95864
_cell_angle_gamma  89.99999
_cell_volume       369.04202
_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 0.60527 0.72486 0.21054 1.00000
  Tl2 Tl 0.35502 0.72388 0.71005 1.00000
  Tl3 Tl 0.21973 0.14245 0.43945 1.00000
  Tl4 Tl 0.00521 0.27506 0.01042 1.00000
  Tl5 Tl 0.78027 0.85755 0.56055 1.00000
  Tl6 Tl 0.64498 0.27612 0.28995 1.00000
  Tl7 Tl 0.39473 0.27514 0.78946 1.00000
  Tl8 Tl 0.99479 0.72494 0.98958 1.00000
  Sb1 Sb 0.17059 0.62786 0.34118 1.00000
  Sb2 Sb 0.82941 0.37214 0.65882 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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