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Tl3In3PbSe8

Alexandria ALEX

Alex-ID: agm011662457 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Tl3In3PbSe8
Alex-ID
agm011662457
Elements
4
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
478.56
ų
Cell a
6.8179
Å
Cell b
6.8179
Å
Cell c
10.8532
Å
α angle
82.33
°
β angle
82.33
°
γ angle
74.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In3PbSe8
Tl
3.00 · 20.0%
In
3.00 · 20.0%
Pb
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.4051
eV/atom
Corrected total energy
-53.1171
eV
Raw total energy
-53.1171
eV

Electronic Structure

Indirect band gap
0.5371
eV
Direct band gap
0.6204
eV
DOS at Fermi level
-0.3240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_22_spg5

Decomposition

TlInSe2 Se PbSe

Computed at

2024-05-05 14:12:22.244081

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: agm011662457).

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 agm011662457
data_agm011662457
_cell_length_a     6.81791
_cell_length_b     6.81791
_cell_length_c     10.85320
_cell_angle_alpha  82.33316
_cell_angle_beta   82.33316
_cell_angle_gamma  74.18206
_cell_volume       478.55812
_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 0.66310 0.33690 0.50000 1.00000
  Tl2 Tl 0.87227 0.66403 0.24123 1.00000
  Tl3 Tl 0.33597 0.12773 0.75877 1.00000
  In1 In 0.88711 0.80043 0.77528 1.00000
  In2 In 0.19957 0.11289 0.22472 1.00000
  In3 In 0.16524 0.83476 0.50000 1.00000
  Pb1 Pb 0.65431 0.34569 0.00000 1.00000
  Se1 Se 0.16707 0.22996 0.45061 1.00000
  Se2 Se 0.65136 0.74590 0.97756 1.00000
  Se3 Se 0.34045 0.71824 0.28135 1.00000
  Se4 Se 0.84753 0.20911 0.78450 1.00000
  Se5 Se 0.77004 0.83293 0.54939 1.00000
  Se6 Se 0.25410 0.34864 0.02244 1.00000
  Se7 Se 0.79089 0.15247 0.21550 1.00000
  Se8 Se 0.28176 0.65955 0.71865 1.00000
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