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Cs3Rb5O

Alexandria ALEX

Alex-ID: agm005969643 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Rb5O
Alex-ID
agm005969643
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,651.53
ų
Cell a
10.4261
Å
Cell b
10.4261
Å
Cell c
16.8815
Å
α angle
101.12
°
β angle
108.06
°
γ angle
100.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb5O
Cs
6.00 · 33.3%
Rb
10.00 · 55.6%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.3348
eV/atom
Corrected total energy
-30.7568
eV
Raw total energy
-29.3522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
14.1718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_442_spg12

Decomposition

Cs3O Rb

Computed at

2023-08-06 10:01:20.708341

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: agm005969643).

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 agm005969643
data_agm005969643
_cell_length_a     10.42612
_cell_length_b     10.42612
_cell_length_c     16.88146
_cell_angle_alpha  101.11688
_cell_angle_beta   108.05979
_cell_angle_gamma  100.71117
_cell_volume       1651.52878
_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 0.74298 0.53559 0.27856 1.00000
  Cs2 Cs 0.87314 0.77737 0.65051 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Cs5 Cs 0.25702 0.46441 0.72144 1.00000
  Cs6 Cs 0.12686 0.22263 0.34949 1.00000
  Rb1 Rb 0.93671 0.51006 0.78518 1.00000
  Rb2 Rb 0.32443 0.32443 0.00000 1.00000
  Rb3 Rb 0.68464 0.23037 0.91500 1.00000
  Rb4 Rb 0.47837 0.13660 0.61497 1.00000
  Rb5 Rb 0.52163 0.86340 0.38503 1.00000
  Rb6 Rb 0.31536 0.76963 0.08500 1.00000
  Rb7 Rb 0.27511 0.84847 0.78518 1.00000
  Rb8 Rb 0.67557 0.67557 1.00000 1.00000
  Rb9 Rb 0.06329 0.48994 0.21482 1.00000
  Rb10 Rb 0.72489 0.15153 0.21482 1.00000
  O1 O 0.93267 0.37642 0.30909 1.00000
  O2 O 0.06733 0.62358 0.69091 1.00000
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