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Cs5Al2O6

Alexandria ALEX

Alex-ID: agm005672888 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs5Al2O6
Alex-ID
agm005672888
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
641.10
ų
Cell a
6.8055
Å
Cell b
6.8055
Å
Cell c
15.3976
Å
α angle
81.38
°
β angle
81.38
°
γ angle
66.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Al2O6
Cs
10.00 · 38.5%
Al
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-2.2210
eV/atom
Corrected total energy
-140.7921
eV
Raw total energy
-132.3646
eV

Electronic Structure

Indirect band gap
0.0172
eV
Direct band gap
0.0172
eV
DOS at Fermi level
17.1884
Total magnetisation
2.1168
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

Cs3O4 Cs3AlO3 CsAlO2

Computed at

2023-06-20 08:34:04.160919

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: agm005672888).

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 agm005672888
data_agm005672888
_cell_length_a     6.80545
_cell_length_b     6.80545
_cell_length_c     15.39755
_cell_angle_alpha  81.38136
_cell_angle_beta   81.38135
_cell_angle_gamma  66.02331
_cell_volume       641.10122
_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 0.67196 0.19714 0.99416 1.00000
  Cs2 Cs 0.80286 0.32804 0.50584 1.00000
  Cs3 Cs 0.32804 0.80286 0.00584 1.00000
  Cs4 Cs 0.19714 0.67196 0.49416 1.00000
  Cs5 Cs 0.79944 0.89615 0.70903 1.00000
  Cs6 Cs 0.10385 0.20056 0.79097 1.00000
  Cs7 Cs 0.20056 0.10385 0.29097 1.00000
  Cs8 Cs 0.89615 0.79944 0.20903 1.00000
  Cs9 Cs 0.41405 0.58595 0.75000 1.00000
  Cs10 Cs 0.58595 0.41405 0.25000 1.00000
  Al1 Al 0.38076 0.07315 0.57077 1.00000
  Al2 Al 0.92685 0.61924 0.92923 1.00000
  Al3 Al 0.61924 0.92685 0.42923 1.00000
  Al4 Al 0.07315 0.38076 0.07077 1.00000
  O1 O 0.17108 0.99436 0.62257 1.00000
  O2 O 0.00564 0.82892 0.87743 1.00000
  O3 O 0.82892 0.00564 0.37743 1.00000
  O4 O 0.99436 0.17108 0.12257 1.00000
  O5 O 0.41163 0.25697 0.63248 1.00000
  O6 O 0.74303 0.58837 0.86752 1.00000
  O7 O 0.58837 0.74303 0.36752 1.00000
  O8 O 0.25697 0.41163 0.13248 1.00000
  O9 O 0.63395 0.83819 0.54700 1.00000
  O10 O 0.16181 0.36605 0.95300 1.00000
  O11 O 0.36605 0.16181 0.45300 1.00000
  O12 O 0.83819 0.63395 0.04700 1.00000
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