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BaSrSmBiO6

Alexandria ALEX

Alex-ID: agm011606604 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaSrSmBiO6
Alex-ID
agm011606604
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
164.68
ų
Cell a
6.1180
Å
Cell b
6.1180
Å
Cell c
6.1722
Å
α angle
60.30
°
β angle
60.30
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrSmBiO6
Ba
1.00 · 10.0%
Sr
1.00 · 10.0%
Sm
1.00 · 10.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-2.7881
eV/atom
Corrected total energy
-69.8465
eV
Raw total energy
-65.6328
eV

Electronic Structure

Indirect band gap
1.8371
eV
Direct band gap
1.8536
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_2_spg8

Decomposition

Ba2SmBiO6 Sr2SmBiO6

Computed at

2024-04-10 06:39:11.371155

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: agm011606604).

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 agm011606604
data_agm011606604
_cell_length_a     6.11797
_cell_length_b     6.11797
_cell_length_c     6.17216
_cell_angle_alpha  60.30235
_cell_angle_beta   60.30235
_cell_angle_gamma  60.46972
_cell_volume       164.67951
_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 0.74765 0.74765 0.76012 1.00000
  Sr1 Sr 0.25154 0.25154 0.22728 1.00000
  Sm1 Sm 0.49931 0.49931 0.49958 1.00000
  Bi1 Bi 0.00029 0.00029 0.99961 1.00000
  O1 O 0.23801 0.23801 0.65954 1.00000
  O2 O 0.75995 0.75995 0.31691 1.00000
  O3 O 0.81742 0.28572 0.19708 1.00000
  O4 O 0.20315 0.69696 0.82140 1.00000
  O5 O 0.69696 0.20315 0.82140 1.00000
  O6 O 0.28572 0.81742 0.19708 1.00000
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