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TlBiPbSe3

Alexandria ALEX

Alex-ID: agm005034278 · Space group: P2_1/m (#11)

Basic Information

Formula
TlBiPbSe3
Alex-ID
agm005034278
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
398.74
ų
Cell a
4.2477
Å
Cell b
9.0977
Å
Cell c
10.3209
Å
α angle
91.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlBiPbSe3
Tl
2.00 · 16.7%
Bi
2.00 · 16.7%
Pb
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.4003
eV/atom
Corrected total energy
-45.6578
eV
Raw total energy
-45.6578
eV

Electronic Structure

Indirect band gap
0.7153
eV
Direct band gap
0.7153
eV
DOS at Fermi level
-0.0210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_408_spg11

Decomposition

TlBiSe2 PbSe

Computed at

2022-07-09 18:57:47.681946

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: agm005034278).

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 agm005034278
data_agm005034278
_cell_length_a     4.24771
_cell_length_b     9.09767
_cell_length_c     10.32093
_cell_angle_alpha  91.28957
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.74410
_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 0.75000 0.86134 0.82428 1.00000
  Tl2 Tl 0.25000 0.13866 0.17572 1.00000
  Bi1 Bi 0.25000 0.62271 0.13886 1.00000
  Bi2 Bi 0.75000 0.37729 0.86114 1.00000
  Pb1 Pb 0.25000 0.14597 0.59109 1.00000
  Pb2 Pb 0.75000 0.85403 0.40891 1.00000
  Se1 Se 0.25000 0.65197 0.42544 1.00000
  Se2 Se 0.75000 0.85588 0.12707 1.00000
  Se3 Se 0.75000 0.39822 0.14783 1.00000
  Se4 Se 0.75000 0.34803 0.57456 1.00000
  Se5 Se 0.25000 0.60178 0.85217 1.00000
  Se6 Se 0.25000 0.14412 0.87293 1.00000
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