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Cs9O4

Alexandria ALEX

Alex-ID: agm089196705 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs9O4
Alex-ID
agm089196705
Elements
2
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
590.04
ų
Cell a
10.1916
Å
Cell b
10.1916
Å
Cell c
10.1916
Å
α angle
95.44
°
β angle
95.44
°
γ angle
144.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs9O4
Cs
9.00 · 69.2%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-1.0887
eV/atom
Corrected total energy
-41.6935
eV
Raw total energy
-38.8843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9_2_spg87

Decomposition

Cs3O Cs2O

Computed at

2025-03-22 08:40:33

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: agm089196705).

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 agm089196705
data_agm089196705
_cell_length_a     10.19163
_cell_length_b     10.19163
_cell_length_c     10.19163
_cell_angle_alpha  95.43900
_cell_angle_beta   95.43900
_cell_angle_gamma  144.13779
_cell_volume       590.04376
_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 0.78241 0.28241 1.00000
  Cs2 Cs 0.50000 0.21759 0.71759 1.00000
  Cs3 Cs 0.21759 0.50000 0.71759 1.00000
  Cs4 Cs 0.78241 0.50000 0.28241 1.00000
  Cs5 Cs 0.80865 0.80865 0.61730 1.00000
  Cs6 Cs 0.19135 0.19135 0.38270 1.00000
  Cs7 Cs 0.19135 0.80865 0.00000 1.00000
  Cs8 Cs 0.80865 0.19135 0.00000 1.00000
  Cs9 Cs 0.50000 0.50000 0.00000 1.00000
  O1 O 0.66492 0.66492 0.32983 1.00000
  O2 O 0.33508 0.33508 0.67017 1.00000
  O3 O 0.33508 0.66492 0.00000 1.00000
  O4 O 0.66492 0.33508 0.00000 1.00000
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