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Tl3BiSe3

Alexandria ALEX

Alex-ID: agm044778992 · Space group: P2_1/m (#11)

Basic Information

Formula
Tl3BiSe3
Alex-ID
agm044778992
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
481.73
ų
Cell a
8.9576
Å
Cell b
4.3335
Å
Cell c
12.4475
Å
α angle
90.00
°
β angle
85.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3BiSe3
Tl
6.00 · 42.9%
Bi
2.00 · 14.3%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.4157
eV/atom
Corrected total energy
-48.7225
eV
Raw total energy
-48.7225
eV

Electronic Structure

Indirect band gap
0.9503
eV
Direct band gap
0.9503
eV
DOS at Fermi level
-0.0138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_119_spg176

Decomposition

TlBiSe2 Tl2Se

Computed at

2024-12-23 14:24:32

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: agm044778992).

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 agm044778992
data_agm044778992
_cell_length_a     8.95758
_cell_length_b     4.33352
_cell_length_c     12.44747
_cell_angle_alpha  90.00000
_cell_angle_beta   85.55783
_cell_angle_gamma  90.00000
_cell_volume       481.73280
_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 0.11026 0.25000 0.63615 1.00000
  Tl2 Tl 0.88974 0.75000 0.36385 1.00000
  Tl3 Tl 0.64712 0.25000 0.11813 1.00000
  Tl4 Tl 0.35288 0.75000 0.88187 1.00000
  Tl5 Tl 0.16328 0.25000 0.14209 1.00000
  Tl6 Tl 0.83672 0.75000 0.85791 1.00000
  Bi1 Bi 0.61159 0.25000 0.61879 1.00000
  Bi2 Bi 0.38841 0.75000 0.38121 1.00000
  Se1 Se 0.16035 0.25000 0.38893 1.00000
  Se2 Se 0.83965 0.75000 0.61107 1.00000
  Se3 Se 0.61760 0.25000 0.37877 1.00000
  Se4 Se 0.38240 0.75000 0.62123 1.00000
  Se5 Se 0.59538 0.25000 0.85638 1.00000
  Se6 Se 0.40462 0.75000 0.14362 1.00000
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