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Ba3In5Bi8

Alexandria ALEX

Alex-ID: agm009507293 · Space group: R-3m (#166)

Basic Information

Formula
Ba3In5Bi8
Alex-ID
agm009507293
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
581.33
ų
Cell a
8.4833
Å
Cell b
8.4833
Å
Cell c
8.4833
Å
α angle
79.13
°
β angle
79.13
°
γ angle
79.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3In5Bi8
Ba
3.00 · 18.8%
In
5.00 · 31.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.1967
eV/atom
Corrected total energy
-53.8107
eV
Raw total energy
-53.8107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_31_spg166

Decomposition

BaBi2 Bi In

Computed at

2024-03-27 03:45:39

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: agm009507293).

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 agm009507293
data_agm009507293
_cell_length_a     8.48326
_cell_length_b     8.48326
_cell_length_c     8.48326
_cell_angle_alpha  79.12870
_cell_angle_beta   79.12870
_cell_angle_gamma  79.12870
_cell_volume       581.32707
_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
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.50000 0.00000 0.50000 1.00000
  In5 In 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.28377 0.78376 0.78376 1.00000
  Bi2 Bi 0.78376 0.78376 0.28377 1.00000
  Bi3 Bi 0.78376 0.28377 0.78376 1.00000
  Bi4 Bi 0.29406 0.29406 0.29406 1.00000
  Bi5 Bi 0.71623 0.21624 0.21624 1.00000
  Bi6 Bi 0.21624 0.21624 0.71623 1.00000
  Bi7 Bi 0.21624 0.71623 0.21624 1.00000
  Bi8 Bi 0.70594 0.70594 0.70594 1.00000
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