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Li2In3BiO8

Alexandria ALEX

Alex-ID: agm071470646 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Li2In3BiO8
Alex-ID
agm071470646
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
771.68
ų
Cell a
9.1723
Å
Cell b
9.1723
Å
Cell c
9.1723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2In3BiO8
Li
8.00 · 14.3%
In
12.00 · 21.4%
Bi
4.00 · 7.1%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.8921
eV/atom
Corrected total energy
-328.6887
eV
Raw total energy
-306.2154
eV

Electronic Structure

Indirect band gap
1.3589
eV
Direct band gap
1.3589
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_2_spg212

Decomposition

Li3BiO4 Bi4O7 LiO8 In2O3

Computed at

2024-09-10 05:50:39.877653

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: agm071470646).

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 agm071470646
data_agm071470646
_cell_length_a     9.17234
_cell_length_b     9.17234
_cell_length_c     9.17234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       771.68487
_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 0.99925 0.99925 0.99925 1.00000
  Li2 Li 0.25075 0.25075 0.25075 1.00000
  Li3 Li 0.24925 0.74925 0.75075 1.00000
  Li4 Li 0.50075 0.00075 0.49925 1.00000
  Li5 Li 0.49925 0.50075 0.00075 1.00000
  Li6 Li 0.75075 0.24925 0.74925 1.00000
  Li7 Li 0.74925 0.75075 0.24925 1.00000
  Li8 Li 0.00075 0.49925 0.50075 1.00000
  In1 In 0.11952 0.13048 0.62500 1.00000
  In2 In 0.12500 0.38048 0.86952 1.00000
  In3 In 0.13048 0.62500 0.11952 1.00000
  In4 In 0.36952 0.37500 0.61952 1.00000
  In5 In 0.37500 0.61952 0.36952 1.00000
  In6 In 0.38048 0.86952 0.12500 1.00000
  In7 In 0.61952 0.36952 0.37500 1.00000
  In8 In 0.62500 0.11952 0.13048 1.00000
  In9 In 0.63048 0.87500 0.88048 1.00000
  In10 In 0.86952 0.12500 0.38048 1.00000
  In11 In 0.87500 0.88048 0.63048 1.00000
  In12 In 0.88048 0.63048 0.87500 1.00000
  Bi1 Bi 0.12500 0.87500 0.37500 1.00000
  Bi2 Bi 0.37500 0.12500 0.87500 1.00000
  Bi3 Bi 0.62500 0.62500 0.62500 1.00000
  Bi4 Bi 0.87500 0.37500 0.12500 1.00000
  O1 O 0.11584 0.11038 0.38261 1.00000
  O2 O 0.11739 0.88416 0.61038 1.00000
  O3 O 0.11689 0.61689 0.88311 1.00000
  O4 O 0.13962 0.13416 0.86739 1.00000
  O5 O 0.11038 0.38261 0.11584 1.00000
  O6 O 0.13311 0.36689 0.63311 1.00000
  O7 O 0.13261 0.63962 0.36584 1.00000
  O8 O 0.13416 0.86739 0.13962 1.00000
  O9 O 0.36584 0.13261 0.63962 1.00000
  O10 O 0.36739 0.36038 0.86584 1.00000
  O11 O 0.36689 0.63311 0.13311 1.00000
  O12 O 0.38962 0.61739 0.61584 1.00000
  O13 O 0.36038 0.86584 0.36739 1.00000
  O14 O 0.38311 0.38311 0.38311 1.00000
  O15 O 0.38261 0.11584 0.11038 1.00000
  O16 O 0.38416 0.88962 0.88261 1.00000
  O17 O 0.61584 0.38962 0.61739 1.00000
  O18 O 0.61739 0.61584 0.38962 1.00000
  O19 O 0.61689 0.88311 0.11689 1.00000
  O20 O 0.63962 0.36584 0.13261 1.00000
  O21 O 0.61038 0.11739 0.88416 1.00000
  O22 O 0.63311 0.13311 0.36689 1.00000
  O23 O 0.63261 0.86038 0.63416 1.00000
  O24 O 0.63416 0.63261 0.86038 1.00000
  O25 O 0.86584 0.36739 0.36038 1.00000
  O26 O 0.86739 0.13962 0.13416 1.00000
  O27 O 0.86689 0.86689 0.86689 1.00000
  O28 O 0.88962 0.88261 0.38416 1.00000
  O29 O 0.86038 0.63416 0.63261 1.00000
  O30 O 0.88311 0.11689 0.61689 1.00000
  O31 O 0.88261 0.38416 0.88962 1.00000
  O32 O 0.88416 0.61038 0.11739 1.00000
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