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Cs5B2O5

Alexandria ALEX

Alex-ID: agm003373385 · Space group: C2/m (#12)

Basic Information

Formula
Cs5B2O5
Alex-ID
agm003373385
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.27
ų
Cell a
3.3166
Å
Cell b
7.8634
Å
Cell c
12.8937
Å
α angle
116.94
°
β angle
90.00
°
γ angle
102.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5B2O5
Cs
5.00 · 41.7%
B
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.7230
eV/atom
Formation energy
-1.4181
eV/atom
Corrected total energy
-59.4451
eV
Raw total energy
-55.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_40_spg12

Decomposition

Cs3BO3 CsBO2 Cs

Computed at

2022-02-16 12:26:23.841966

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: agm003373385).

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 agm003373385
data_agm003373385
_cell_length_a     3.31660
_cell_length_b     7.86340
_cell_length_c     12.89373
_cell_angle_alpha  116.93761
_cell_angle_beta   90.00000
_cell_angle_gamma  102.17442
_cell_volume       291.27230
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.63072 0.26143 0.97278 1.00000
  Cs3 Cs 0.61735 0.23470 0.23922 1.00000
  Cs4 Cs 0.38265 0.76530 0.76078 1.00000
  Cs5 Cs 0.36928 0.73857 0.02722 1.00000
  B1 B 0.14926 0.29852 0.74454 1.00000
  B2 B 0.85074 0.70148 0.25546 1.00000
  O1 O 0.94238 0.88475 0.27919 1.00000
  O2 O 0.70129 0.40258 0.75504 1.00000
  O3 O 0.29871 0.59742 0.24496 1.00000
  O4 O 0.05762 0.11525 0.72081 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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