Navigation

HEAS Data Platform · Materials Science Database

Tl3Sn3PbSe8

Alexandria ALEX

Alex-ID: agm011663852 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Tl3Sn3PbSe8
Alex-ID
agm011663852
Elements
4
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
493.87
ų
Cell a
6.7206
Å
Cell b
6.7206
Å
Cell c
11.6284
Å
α angle
78.54
°
β angle
78.54
°
γ angle
76.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Sn3PbSe8
Tl
3.00 · 20.0%
Sn
3.00 · 20.0%
Pb
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-56.0603
eV
Raw total energy
-56.0603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1523
eV
DOS at Fermi level
4.6717
Total magnetisation
0.6723
μB

Additional Information

Prototype ID

AB3C3D8_22_spg5

Decomposition

TlSn4Se5 Tl(SnSe2)4 Tl2SnSe3 PbSe

Computed at

2024-05-15 15:00:43.318433

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: agm011663852).

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 agm011663852
data_agm011663852
_cell_length_a     6.72065
_cell_length_b     6.72065
_cell_length_c     11.62837
_cell_angle_alpha  78.54128
_cell_angle_beta   78.54128
_cell_angle_gamma  76.37496
_cell_volume       493.86539
_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 0.69628 0.30372 0.50000 1.00000
  Tl2 Tl 0.82721 0.66450 0.21555 1.00000
  Tl3 Tl 0.33550 0.17279 0.78445 1.00000
  Sn1 Sn 0.89392 0.85608 0.77551 1.00000
  Sn2 Sn 0.14392 0.10608 0.22449 1.00000
  Sn3 Sn 0.20878 0.79122 0.50000 1.00000
  Pb1 Pb 0.68604 0.31396 0.00000 1.00000
  Se1 Se 0.19472 0.20458 0.42257 1.00000
  Se2 Se 0.64965 0.76907 0.96827 1.00000
  Se3 Se 0.30885 0.71548 0.26106 1.00000
  Se4 Se 0.86927 0.25003 0.74610 1.00000
  Se5 Se 0.79542 0.80528 0.57743 1.00000
  Se6 Se 0.23093 0.35035 0.03173 1.00000
  Se7 Se 0.74997 0.13073 0.25390 1.00000
  Se8 Se 0.28452 0.69115 0.73894 1.00000
Get direct link