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Cs2BaO2

Alexandria ALEX

Alex-ID: agm003397359 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs2BaO2
Alex-ID
agm003397359
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
605.24
ų
Cell a
7.8074
Å
Cell b
7.6996
Å
Cell c
10.1936
Å
α angle
90.00
°
β angle
99.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BaO2
Cs
8.00 · 40.0%
Ba
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-1.8214
eV/atom
Corrected total energy
-90.6361
eV
Raw total energy
-85.0178
eV

Electronic Structure

Indirect band gap
1.5548
eV
Direct band gap
1.5548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2910
μB

Additional Information

Prototype ID

AB2C2_1710_spg14

Decomposition

Cs2O BaO

Computed at

2022-02-11 10:29:54.322162

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: agm003397359).

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 agm003397359
data_agm003397359
_cell_length_a     7.80738
_cell_length_b     7.69962
_cell_length_c     10.19361
_cell_angle_alpha  90.00000
_cell_angle_beta   98.99801
_cell_angle_gamma  90.00000
_cell_volume       605.23580
_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 0.52266 0.25194 0.02195 1.00000
  Cs2 Cs 0.02266 0.24806 0.02195 1.00000
  Cs3 Cs 0.97734 0.75194 0.97805 1.00000
  Cs4 Cs 0.47734 0.74806 0.97805 1.00000
  Cs5 Cs 0.87530 0.62739 0.31065 1.00000
  Cs6 Cs 0.37530 0.87261 0.31065 1.00000
  Cs7 Cs 0.62470 0.12739 0.68935 1.00000
  Cs8 Cs 0.12470 0.37261 0.68935 1.00000
  Ba1 Ba 0.33666 0.39665 0.36963 1.00000
  Ba2 Ba 0.66334 0.60335 0.63037 1.00000
  Ba3 Ba 0.83666 0.10335 0.36963 1.00000
  Ba4 Ba 0.16334 0.89665 0.63037 1.00000
  O1 O 0.73315 0.94247 0.15227 1.00000
  O2 O 0.23315 0.55753 0.15227 1.00000
  O3 O 0.76685 0.44247 0.84773 1.00000
  O4 O 0.26685 0.05753 0.84773 1.00000
  O5 O 0.66904 0.36898 0.44848 1.00000
  O6 O 0.16904 0.13102 0.44848 1.00000
  O7 O 0.83096 0.86898 0.55152 1.00000
  O8 O 0.33096 0.63102 0.55152 1.00000
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