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BaSr2O3

Alexandria ALEX

Alex-ID: agm005802265 · Space group: C2/m (#12)

Basic Information

Formula
BaSr2O3
Alex-ID
agm005802265
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.64
ų
Cell a
3.6835
Å
Cell b
6.8311
Å
Cell c
12.9435
Å
α angle
119.46
°
β angle
90.00
°
γ angle
105.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2O3
Ba
2.00 · 16.7%
Sr
4.00 · 33.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
-2.7923
eV/atom
Corrected total energy
-73.8606
eV
Raw total energy
-69.6468
eV

Electronic Structure

Indirect band gap
1.4674
eV
Direct band gap
1.4987
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2840_spg12

Decomposition

SrO BaO

Computed at

2023-08-24 02:08:51.857989

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: agm005802265).

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 agm005802265
data_agm005802265
_cell_length_a     3.68353
_cell_length_b     6.83111
_cell_length_c     12.94354
_cell_angle_alpha  119.45994
_cell_angle_beta   89.99998
_cell_angle_gamma  105.64132
_cell_volume       269.64234
_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 0.19261 0.38523 0.33662 1.00000
  Ba2 Ba 0.80739 0.61477 0.66338 1.00000
  Sr1 Sr 0.00000 0.00001 0.00000 1.00000
  Sr2 Sr 1.00000 1.00000 0.50001 1.00000
  Sr3 Sr 0.40950 0.81900 0.23634 1.00000
  Sr4 Sr 0.59049 0.18099 0.76366 1.00000
  O1 O 0.52052 0.04105 0.13868 1.00000
  O2 O 0.17210 0.34421 0.71140 1.00000
  O3 O 0.59662 0.19325 0.43262 1.00000
  O4 O 0.82789 0.65578 0.28860 1.00000
  O5 O 0.47948 0.95896 0.86133 1.00000
  O6 O 0.40337 0.80675 0.56738 1.00000
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