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Li8Bi4Te

Alexandria ALEX

Alex-ID: agm097517818 · Space group: P1 (#1)

Basic Information

Formula
Li8Bi4Te
Alex-ID
agm097517818
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
305.99
ų
Cell a
5.0813
Å
Cell b
8.2537
Å
Cell c
8.9777
Å
α angle
125.03
°
β angle
83.65
°
γ angle
96.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Bi4Te
Li
8.00 · 61.5%
Bi
4.00 · 30.8%
Te
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.4946
eV/atom
Corrected total energy
-40.4056
eV
Raw total energy
-40.4056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1066
eV
DOS at Fermi level
2.5266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1959_spg1

Decomposition

Li2Bi Li2Te LiBi

Computed at

2025-06-16 13:45:39

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: agm097517818).

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 agm097517818
data_agm097517818
_cell_length_a     5.08130
_cell_length_b     8.25371
_cell_length_c     8.97772
_cell_angle_alpha  125.02534
_cell_angle_beta   83.65046
_cell_angle_gamma  96.16667
_cell_volume       305.99440
_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 0.59958 0.16920 0.31010 1.00000
  Li2 Li 0.17771 0.73656 0.88426 1.00000
  Li3 Li 0.13652 0.86288 0.33409 1.00000
  Li4 Li 0.09000 0.02922 0.73884 1.00000
  Li5 Li 0.65299 0.70635 0.12363 1.00000
  Li6 Li 0.57530 0.43771 0.74311 1.00000
  Li7 Li 0.60087 0.24337 0.96769 1.00000
  Li8 Li 0.80486 0.64157 0.55114 1.00000
  Bi1 Bi 0.08210 0.30996 0.53387 1.00000
  Bi2 Bi 0.33053 0.53935 0.35965 1.00000
  Bi3 Bi 0.12731 0.45820 0.99325 1.00000
  Bi4 Bi 0.62294 0.97447 0.52649 1.00000
  Te1 Te 0.69929 0.89115 0.93387 1.00000
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