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TlPbSeF

Alexandria ALEX

Alex-ID: agm005191800 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TlPbSeF
Alex-ID
agm005191800
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.66
ų
Cell a
4.2173
Å
Cell b
4.2173
Å
Cell c
16.1980
Å
α angle
82.52
°
β angle
82.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPbSeF
Tl
2.00 · 25.0%
Pb
2.00 · 25.0%
Se
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-1.1568
eV/atom
Corrected total energy
-31.2259
eV
Raw total energy
-31.2259
eV

Electronic Structure

Indirect band gap
0.2922
eV
Direct band gap
0.2922
eV
DOS at Fermi level
-0.1035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Tl2PbSe2 PbF2

Computed at

2022-07-10 12:12:34.654274

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: agm005191800).

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 agm005191800
data_agm005191800
_cell_length_a     4.21732
_cell_length_b     4.21732
_cell_length_c     16.19803
_cell_angle_alpha  82.52000
_cell_angle_beta   82.52000
_cell_angle_gamma  60.00000
_cell_volume       246.66281
_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 0.63172 0.63172 0.10483 1.00000
  Tl2 Tl 0.36828 0.36828 0.89517 1.00000
  Pb1 Pb 0.79967 0.79967 0.60099 1.00000
  Pb2 Pb 0.20033 0.20033 0.39901 1.00000
  Se1 Se 0.10201 0.10201 0.69397 1.00000
  Se2 Se 0.89799 0.89799 0.30603 1.00000
  F1 F 0.68430 0.68430 0.94710 1.00000
  F2 F 0.31570 0.31570 0.05290 1.00000
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