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BaSrO4

Alexandria ALEX

Alex-ID: agm002298261 · Space group: C2/m (#12)

Basic Information

Formula
BaSrO4
Alex-ID
agm002298261
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.43
ų
Cell a
5.2224
Å
Cell b
4.2004
Å
Cell c
7.0822
Å
α angle
55.66
°
β angle
68.36
°
γ angle
51.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrO4
Sr
1.00 · 16.7%
Ba
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.3193
eV/atom
Corrected total energy
-37.3607
eV
Raw total energy
-34.5515
eV

Electronic Structure

Indirect band gap
2.3493
eV
Direct band gap
2.5520
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_240_spg2

Decomposition

Ba2SrO6 BaSr2O6

Computed at

2018-09-12 18:21:28

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: agm002298261).

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 agm002298261
data_agm002298261
_cell_length_a     5.22241
_cell_length_b     4.20039
_cell_length_c     7.08219
_cell_angle_alpha  55.65623
_cell_angle_beta   68.36352
_cell_angle_gamma  51.55944
_cell_volume       100.43125
_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 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  O1 O 0.61273 0.76209 0.01271 1.00000
  O2 O 0.38727 0.23791 0.98729 1.00000
  O3 O 0.08516 0.24809 0.58159 1.00000
  O4 O 0.91484 0.75191 0.41841 1.00000
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