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SrBiO3

Alexandria ALEX

Alex-ID: agm002172385 · Space group: C2/m (#12)

Basic Information

Formula
SrBiO3
Alex-ID
agm002172385
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.85
ų
Cell a
6.0805
Å
Cell b
6.0805
Å
Cell c
6.1476
Å
α angle
90.18
°
β angle
119.98
°
γ angle
119.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBiO3
Sr
2.00 · 20.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-2.2466
eV/atom
Corrected total energy
-63.3561
eV
Raw total energy
-59.1424
eV

Electronic Structure

Indirect band gap
0.2103
eV
Direct band gap
0.8299
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

SrBiO3

Computed at

2018-06-08 09:31:27

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: agm002172385).

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 agm002172385
data_agm002172385
_cell_length_a     6.08051
_cell_length_b     6.08051
_cell_length_c     6.14764
_cell_angle_alpha  90.18079
_cell_angle_beta   119.98158
_cell_angle_gamma  119.44390
_cell_volume       161.85440
_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
  Sr1 Sr 0.47661 0.24808 0.72469 1.00000
  Sr2 Sr 0.52339 0.75192 0.27531 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.48335 0.67846 0.67300 1.00000
  O2 O 0.00546 0.81035 0.32700 1.00000
  O3 O 0.51665 0.32154 0.32700 1.00000
  O4 O 0.99454 0.18965 0.67300 1.00000
  O5 O 0.88655 0.26181 0.14836 1.00000
  O6 O 0.11345 0.73819 0.85164 1.00000
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