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Cs4B2O5

Alexandria ALEX

Alex-ID: agm005656780 · Space group: Cm (#8)

Basic Information

Formula
Cs4B2O5
Alex-ID
agm005656780
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
252.74
ų
Cell a
6.1259
Å
Cell b
6.1259
Å
Cell c
7.8387
Å
α angle
77.03
°
β angle
77.03
°
γ angle
62.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4B2O5
Cs
4.00 · 36.4%
B
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.3047
eV/atom
Corrected total energy
-66.9237
eV
Raw total energy
-63.4122
eV

Electronic Structure

Indirect band gap
2.4033
eV
Direct band gap
2.4272
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_677_spg8

Decomposition

Cs3BO3 CsBO2

Computed at

2023-06-21 11:18:49.072213

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: agm005656780).

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 agm005656780
data_agm005656780
_cell_length_a     6.12589
_cell_length_b     6.12589
_cell_length_c     7.83873
_cell_angle_alpha  77.02685
_cell_angle_beta   77.02686
_cell_angle_gamma  62.94813
_cell_volume       252.73973
_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 0.12503 0.12503 0.66176 1.00000
  Cs2 Cs 0.88787 0.88787 0.41253 1.00000
  Cs3 Cs 0.32264 0.32264 0.15303 1.00000
  Cs4 Cs 0.70423 0.70423 0.93833 1.00000
  B1 B 0.42176 0.42176 0.69730 1.00000
  B2 B 0.57092 0.57092 0.37382 1.00000
  O1 O 0.21782 0.59927 0.78019 1.00000
  O2 O 0.81574 0.43620 0.31363 1.00000
  O3 O 0.43620 0.81574 0.31363 1.00000
  O4 O 0.59928 0.21782 0.78019 1.00000
  O5 O 0.44157 0.44157 0.50435 1.00000
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