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Cs2Ba2O3

Alexandria ALEX

Alex-ID: agm003213892 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs2Ba2O3
Alex-ID
agm003213892
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
409.40
ų
Cell a
7.8159
Å
Cell b
7.8062
Å
Cell c
7.6303
Å
α angle
61.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ba2O3
Cs
4.00 · 28.6%
Ba
4.00 · 28.6%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-2.1110
eV/atom
Corrected total energy
-70.4194
eV
Raw total energy
-66.2056
eV

Electronic Structure

Indirect band gap
1.5951
eV
Direct band gap
1.7530
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_107_spg14

Decomposition

Cs2O BaO

Computed at

2021-12-05 16:44:08.258693

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: agm003213892).

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 agm003213892
data_agm003213892
_cell_length_a     7.81593
_cell_length_b     7.80618
_cell_length_c     7.63029
_cell_angle_alpha  61.57043
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.40067
_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
  Cs1 Cs 0.34819 0.08478 0.15167 1.00000
  Cs2 Cs 0.15181 0.58478 0.15167 1.00000
  Cs3 Cs 0.84819 0.41522 0.84833 1.00000
  Cs4 Cs 0.65181 0.91522 0.84833 1.00000
  Ba1 Ba 0.62399 0.42691 0.33610 1.00000
  Ba2 Ba 0.12399 0.07309 0.66390 1.00000
  Ba3 Ba 0.87601 0.92691 0.33610 1.00000
  Ba4 Ba 0.37601 0.57309 0.66390 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.91183 0.24801 0.36804 1.00000
  O4 O 0.41183 0.25199 0.63196 1.00000
  O5 O 0.58817 0.74801 0.36804 1.00000
  O6 O 0.08817 0.75199 0.63196 1.00000
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