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La2Bi2O7

Alexandria ALEX

Alex-ID: agm003228570 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
La2Bi2O7
Alex-ID
agm003228570
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
356.69
ų
Cell a
7.9604
Å
Cell b
7.9604
Å
Cell c
7.9604
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Bi2O7
La
4.00 · 18.2%
Bi
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-2.6010
eV/atom
Corrected total energy
-161.8702
eV
Raw total energy
-152.0382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2513
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B2C7_159_spg227

Decomposition

LaBi3O7 La3BiO7

Computed at

2021-12-10 06:11:56.821011

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: agm003228570).

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 agm003228570
data_agm003228570
_cell_length_a     7.96044
_cell_length_b     7.96044
_cell_length_c     7.96044
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       356.69381
_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 0.62500 0.12500 0.12500 1.00000
  La2 La 0.12500 0.12500 0.12500 1.00000
  La3 La 0.12500 0.62500 0.12500 1.00000
  La4 La 0.12500 0.12500 0.62500 1.00000
  Bi1 Bi 0.62500 0.62500 0.12500 1.00000
  Bi2 Bi 0.62500 0.62500 0.62500 1.00000
  Bi3 Bi 0.62500 0.12500 0.62500 1.00000
  Bi4 Bi 0.12500 0.62500 0.62500 1.00000
  O1 O 0.71809 0.28191 0.28191 1.00000
  O2 O 0.71809 0.71809 0.28191 1.00000
  O3 O 0.28191 0.71809 0.28191 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.71809 0.28191 0.71809 1.00000
  O6 O 0.96809 0.53191 0.53191 1.00000
  O7 O 0.28191 0.71809 0.71809 1.00000
  O8 O 0.53191 0.96809 0.53191 1.00000
  O9 O 0.25000 0.25000 0.25000 1.00000
  O10 O 0.96809 0.53191 0.96809 1.00000
  O11 O 0.53191 0.53191 0.96809 1.00000
  O12 O 0.96809 0.96809 0.53191 1.00000
  O13 O 0.53191 0.96809 0.96809 1.00000
  O14 O 0.28191 0.28191 0.71809 1.00000
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