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LiBi5Te8

Alexandria ALEX

Alex-ID: agm006117965 · Space group: F-43m (#216)

Basic Information

Formula
LiBi5Te8
Alex-ID
agm006117965
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
548.55
ų
Cell a
9.1885
Å
Cell b
9.1885
Å
Cell c
9.1885
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBi5Te8
Li
1.00 · 7.1%
Bi
5.00 · 35.7%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.2663
eV/atom
Corrected total energy
-50.1804
eV
Raw total energy
-50.1804
eV

Electronic Structure

Indirect band gap
0.8938
eV
Direct band gap
1.0551
eV
DOS at Fermi level
-0.0602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

Bi2Te3 Li2Te

Computed at

2023-08-11 04:14:49.463870

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: agm006117965).

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 agm006117965
data_agm006117965
_cell_length_a     9.18847
_cell_length_b     9.18847
_cell_length_c     9.18847
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00000
_cell_volume       548.54752
_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
  Li1 Li 0.25000 0.25000 0.25000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.61902 0.61902 0.14294 1.00000
  Bi3 Bi 0.61902 0.61902 0.61902 1.00000
  Bi4 Bi 0.14294 0.61902 0.61902 1.00000
  Bi5 Bi 0.61902 0.14294 0.61902 1.00000
  Te1 Te 0.37921 0.86238 0.37921 1.00000
  Te2 Te 0.86238 0.37921 0.37921 1.00000
  Te3 Te 0.37921 0.37921 0.37921 1.00000
  Te4 Te 0.37921 0.37921 0.86238 1.00000
  Te5 Te 0.86570 0.86570 0.40290 1.00000
  Te6 Te 0.40290 0.86570 0.86570 1.00000
  Te7 Te 0.86570 0.86570 0.86570 1.00000
  Te8 Te 0.86570 0.40290 0.86570 1.00000
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