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PrTl4Bi3Se8

Alexandria ALEX

Alex-ID: agm043544799 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrTl4Bi3Se8
Alex-ID
agm043544799
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
497.31
ų
Cell a
9.1562
Å
Cell b
9.1562
Å
Cell c
9.1562
Å
α angle
56.38
°
β angle
56.38
°
γ angle
56.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl4Bi3Se8
Pr
1.00 · 6.3%
Tl
4.00 · 25.0%
Bi
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.6763
eV/atom
Corrected total energy
-64.6375
eV
Raw total energy
-64.6375
eV

Electronic Structure

Indirect band gap
0.3600
eV
Direct band gap
0.6537
eV
DOS at Fermi level
0.0356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PrTlSe2 TlBiSe2

Computed at

2025-02-28 19:35:25

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: agm043544799).

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 agm043544799
data_agm043544799
_cell_length_a     9.15623
_cell_length_b     9.15623
_cell_length_c     9.15623
_cell_angle_alpha  56.37671
_cell_angle_beta   56.37671
_cell_angle_gamma  56.37671
_cell_volume       497.30998
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.76114 0.26306 0.76114 1.00000
  Se2 Se 0.26306 0.76114 0.76114 1.00000
  Se3 Se 0.73844 0.73844 0.73844 1.00000
  Se4 Se 0.76114 0.76114 0.26306 1.00000
  Se5 Se 0.23886 0.23886 0.73694 1.00000
  Se6 Se 0.26156 0.26156 0.26156 1.00000
  Se7 Se 0.73694 0.23886 0.23886 1.00000
  Se8 Se 0.23886 0.73694 0.23886 1.00000
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