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Tl5Sb2Se5

Alexandria ALEX

Alex-ID: agm003373989 · Space group: C2/m (#12)

Basic Information

Formula
Tl5Sb2Se5
Alex-ID
agm003373989
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.53
ų
Cell a
4.6869
Å
Cell b
7.2042
Å
Cell c
13.2165
Å
α angle
107.32
°
β angle
90.00
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Sb2Se5
Tl
5.00 · 41.7%
Sb
2.00 · 16.7%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.2668
eV/atom
Corrected total energy
-40.7306
eV
Raw total energy
-40.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_31_spg12

Decomposition

Tl3SbSe3 Sb

Computed at

2022-02-08 21:31:29.778152

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: agm003373989).

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 agm003373989
data_agm003373989
_cell_length_a     4.68691
_cell_length_b     7.20415
_cell_length_c     13.21651
_cell_angle_alpha  107.31821
_cell_angle_beta   90.00000
_cell_angle_gamma  108.98326
_cell_volume       400.53307
_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 0.00000 0.50000 1.00000
  Tl2 Tl 0.66090 0.32180 0.04440 1.00000
  Tl3 Tl 0.73653 0.47307 0.33896 1.00000
  Tl4 Tl 0.26347 0.52693 0.66104 1.00000
  Tl5 Tl 0.33910 0.67820 0.95560 1.00000
  Sb1 Sb 0.00658 0.01316 0.77675 1.00000
  Sb2 Sb 0.99342 0.98684 0.22325 1.00000
  Se1 Se 0.12858 0.25716 0.42190 1.00000
  Se2 Se 0.61535 0.23071 0.78352 1.00000
  Se3 Se 0.38465 0.76929 0.21648 1.00000
  Se4 Se 0.87142 0.74284 0.57810 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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