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HEAS Data Platform · Materials Science Database

La3Bi5O12

Alexandria ALEX

Alex-ID: agm001251663 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
La3Bi5O12
Alex-ID
agm001251663
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,413.77
ų
Cell a
12.2462
Å
Cell b
12.2462
Å
Cell c
12.2462
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Bi5O12
La
12.00 · 15.0%
Bi
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
-2.3536
eV/atom
Corrected total energy
-563.0266
eV
Raw total energy
-529.3167
eV

Electronic Structure

Indirect band gap
2.0335
eV
Direct band gap
2.0335
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

La3Bi5O12

Computed at

2021-07-09 14:33:21.404359

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: agm001251663).

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 agm001251663
data_agm001251663
_cell_length_a     12.24616
_cell_length_b     12.24616
_cell_length_c     12.24616
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1413.76786
_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
  La1 La 0.75000 0.37500 0.12500 1.00000
  La2 La 0.87500 0.75000 0.12500 1.00000
  La3 La 0.37500 0.75000 0.62500 1.00000
  La4 La 0.25000 0.12500 0.37500 1.00000
  La5 La 0.87500 0.12500 0.25000 1.00000
  La6 La 0.37500 0.62500 0.25000 1.00000
  La7 La 0.62500 0.37500 0.75000 1.00000
  La8 La 0.12500 0.87500 0.75000 1.00000
  La9 La 0.75000 0.87500 0.62500 1.00000
  La10 La 0.62500 0.25000 0.37500 1.00000
  La11 La 0.12500 0.25000 0.87500 1.00000
  La12 La 0.25000 0.62500 0.87500 1.00000
  Bi1 Bi 0.12500 0.37500 0.25000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.37500 0.25000 0.12500 1.00000
  Bi5 Bi 0.50000 0.00000 0.50000 1.00000
  Bi6 Bi 0.50000 0.50000 0.00000 1.00000
  Bi7 Bi 0.12500 0.75000 0.37500 1.00000
  Bi8 Bi 0.75000 0.12500 0.87500 1.00000
  Bi9 Bi 0.75000 0.62500 0.37500 1.00000
  Bi10 Bi 0.37500 0.12500 0.75000 1.00000
  Bi11 Bi 0.62500 0.87500 0.25000 1.00000
  Bi12 Bi 0.50000 0.50000 0.50000 1.00000
  Bi13 Bi 0.50000 0.00000 0.00000 1.00000
  Bi14 Bi 0.00000 0.00000 0.50000 1.00000
  Bi15 Bi 0.25000 0.37500 0.62500 1.00000
  Bi16 Bi 0.25000 0.87500 0.12500 1.00000
  Bi17 Bi 0.00000 0.50000 0.50000 1.00000
  Bi18 Bi 0.87500 0.25000 0.62500 1.00000
  Bi19 Bi 0.62500 0.75000 0.87500 1.00000
  Bi20 Bi 0.87500 0.62500 0.75000 1.00000
  O1 O 0.72118 0.13474 0.04835 1.00000
  O2 O 0.32717 0.54835 0.41361 1.00000
  O3 O 0.95165 0.36526 0.27882 1.00000
  O4 O 0.54835 0.22118 0.13474 1.00000
  O5 O 0.58644 0.72118 0.67283 1.00000
  O6 O 0.95165 0.58639 0.17283 1.00000
  O7 O 0.32717 0.77882 0.41356 1.00000
  O8 O 0.08639 0.91356 0.13474 1.00000
  O9 O 0.58639 0.95165 0.67283 1.00000
  O10 O 0.72118 0.58644 0.17283 1.00000
  O11 O 0.77882 0.45165 0.36526 1.00000
  O12 O 0.82717 0.91361 0.04835 1.00000
  O13 O 0.13474 0.72118 0.54835 1.00000
  O14 O 0.36526 0.41361 0.08644 1.00000
  O15 O 0.08644 0.91361 0.36526 1.00000
  O16 O 0.41356 0.13474 0.58639 1.00000
  O17 O 0.08644 0.17283 0.22118 1.00000
  O18 O 0.45165 0.67283 0.08639 1.00000
  O19 O 0.82717 0.91356 0.27882 1.00000
  O20 O 0.13474 0.41356 0.08639 1.00000
  O21 O 0.36526 0.95165 0.77882 1.00000
  O22 O 0.58639 0.63474 0.41356 1.00000
  O23 O 0.91361 0.82717 0.54835 1.00000
  O24 O 0.77882 0.32717 0.91356 1.00000
  O25 O 0.41361 0.36526 0.58644 1.00000
  O26 O 0.08639 0.17283 0.45165 1.00000
  O27 O 0.22118 0.67283 0.08644 1.00000
  O28 O 0.17283 0.08644 0.72118 1.00000
  O29 O 0.63474 0.04835 0.22118 1.00000
  O30 O 0.86526 0.58644 0.91361 1.00000
  O31 O 0.54835 0.32717 0.91361 1.00000
  O32 O 0.58644 0.86526 0.41361 1.00000
  O33 O 0.91356 0.82717 0.77882 1.00000
  O34 O 0.91356 0.08639 0.63474 1.00000
  O35 O 0.86526 0.27882 0.45165 1.00000
  O36 O 0.17283 0.08639 0.95165 1.00000
  O37 O 0.63474 0.58639 0.91356 1.00000
  O38 O 0.41361 0.04835 0.32717 1.00000
  O39 O 0.27882 0.41356 0.82717 1.00000
  O40 O 0.22118 0.54835 0.63474 1.00000
  O41 O 0.91361 0.08644 0.86526 1.00000
  O42 O 0.67283 0.22118 0.58644 1.00000
  O43 O 0.45165 0.77882 0.86526 1.00000
  O44 O 0.04835 0.41361 0.82717 1.00000
  O45 O 0.41356 0.27882 0.32717 1.00000
  O46 O 0.04835 0.63474 0.72118 1.00000
  O47 O 0.67283 0.45165 0.58639 1.00000
  O48 O 0.27882 0.86526 0.95165 1.00000
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