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Cs4Be3O5

Alexandria ALEX

Alex-ID: agm011932115 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs4Be3O5
Alex-ID
agm011932115
Elements
3
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
461.94
ų
Cell a
6.9063
Å
Cell b
6.9063
Å
Cell c
12.0521
Å
α angle
67.09
°
β angle
67.09
°
γ angle
64.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Be3O5
Cs
8.00 · 33.3%
Be
6.00 · 25.0%
O
10.00 · 41.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-2.2302
eV/atom
Corrected total energy
-132.3160
eV
Raw total energy
-125.2931
eV

Electronic Structure

Indirect band gap
3.2180
eV
Direct band gap
3.2533
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A3B4C5_17_spg15

Decomposition

Cs2BeO2 BeO

Computed at

2024-08-25 13:17:01.146605

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: agm011932115).

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 agm011932115
data_agm011932115
_cell_length_a     6.90630
_cell_length_b     6.90630
_cell_length_c     12.05214
_cell_angle_alpha  67.09288
_cell_angle_beta   67.09288
_cell_angle_gamma  64.92078
_cell_volume       461.94484
_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 0.76966 0.56352 0.90567 1.00000
  Cs2 Cs 0.43648 0.23034 0.59433 1.00000
  Cs3 Cs 0.23034 0.43648 0.09433 1.00000
  Cs4 Cs 0.56352 0.76966 0.40567 1.00000
  Cs5 Cs 0.93904 0.74058 0.56983 1.00000
  Cs6 Cs 0.25942 0.06096 0.93017 1.00000
  Cs7 Cs 0.06096 0.25942 0.43017 1.00000
  Cs8 Cs 0.74058 0.93904 0.06983 1.00000
  Be1 Be 0.31717 0.68283 0.75000 1.00000
  Be2 Be 0.68283 0.31717 0.25000 1.00000
  Be3 Be 0.26557 0.73443 0.25000 1.00000
  Be4 Be 0.73443 0.26557 0.75000 1.00000
  Be5 Be 0.97489 0.02511 0.25000 1.00000
  Be6 Be 0.02511 0.97489 0.75000 1.00000
  O1 O 0.47378 0.52622 0.25000 1.00000
  O2 O 0.52622 0.47378 0.75000 1.00000
  O3 O 0.76283 0.12850 0.36508 1.00000
  O4 O 0.87150 0.23717 0.13492 1.00000
  O5 O 0.23717 0.87150 0.63492 1.00000
  O6 O 0.12850 0.76283 0.86508 1.00000
  O7 O 0.02824 0.76109 0.24790 1.00000
  O8 O 0.23891 0.97176 0.25210 1.00000
  O9 O 0.97176 0.23891 0.75210 1.00000
  O10 O 0.76109 0.02824 0.74790 1.00000
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