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Cs3RbO8

Alexandria ALEX

Alex-ID: agm005962741 · Space group: I-42m (#121)

Basic Information

Formula
Cs3RbO8
Alex-ID
agm005962741
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
308.31
ų
Cell a
7.3875
Å
Cell b
7.3951
Å
Cell c
7.4024
Å
α angle
67.12
°
β angle
77.08
°
γ angle
112.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3RbO8
Cs
3.00 · 25.0%
Rb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.2870
eV/atom
Corrected total energy
-58.6461
eV
Raw total energy
-53.0278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
13.5045
Total magnetisation
4.0005
μB

Additional Information

Prototype ID

AB3C8_395_spg121

Decomposition

CsRbO4 Cs2O3 Cs2O5

Computed at

2023-09-12 04:53:49

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: agm005962741).

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 agm005962741
data_agm005962741
_cell_length_a     7.38748
_cell_length_b     7.39515
_cell_length_c     7.40245
_cell_angle_alpha  67.11771
_cell_angle_beta   77.08295
_cell_angle_gamma  112.80530
_cell_volume       308.31009
_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 0.74998 0.50011 0.74990 1.00000
  Cs2 Cs 0.24988 0.49989 0.25001 1.00000
  Cs3 Cs 0.50011 1.00000 0.50010 1.00000
  Rb1 Rb 0.99965 1.00000 0.99963 1.00000
  O1 O 0.07344 1.00000 0.59421 1.00000
  O2 O 0.59396 0.66742 0.40604 1.00000
  O3 O 0.92655 0.33258 0.07346 1.00000
  O4 O 0.40632 0.00000 0.92654 1.00000
  O5 O 0.88526 0.00000 0.63749 1.00000
  O6 O 0.63774 0.52298 0.36275 1.00000
  O7 O 0.11476 0.47702 0.88573 1.00000
  O8 O 0.36253 1.00000 0.11428 1.00000
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