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CsRbO

Alexandria ALEX

Alex-ID: agm074352986 · Space group: P6_3/m (#176)

Basic Information

Formula
CsRbO
Alex-ID
agm074352986
Elements
3
Sites
18
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
645.70
ų
Cell a
13.2237
Å
Cell b
13.2237
Å
Cell c
4.2637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbO
Cs
6.00 · 33.3%
Rb
6.00 · 33.3%
O
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.1626
eV/atom
Corrected total energy
-61.6203
eV
Raw total energy
-57.4066
eV

Electronic Structure

Indirect band gap
0.2291
eV
Direct band gap
0.3719
eV
DOS at Fermi level
6.6663
Total magnetisation
0.1625
μB

Additional Information

Prototype ID

ABC_9581_spg148

Decomposition

Rb2O Cs2O

Computed at

2025-01-21 17:08:33

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: agm074352986).

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 agm074352986
data_agm074352986
_cell_length_a     13.22374
_cell_length_b     13.22374
_cell_length_c     4.26373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       645.69783
_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 0.87194 0.48156 0.25000 1.00000
  Cs2 Cs 0.51844 0.39039 0.25000 1.00000
  Cs3 Cs 0.60961 0.12806 0.25000 1.00000
  Cs4 Cs 0.12806 0.51844 0.75000 1.00000
  Cs5 Cs 0.48156 0.60961 0.75000 1.00000
  Cs6 Cs 0.39039 0.87194 0.75000 1.00000
  Rb1 Rb 0.31246 0.10492 0.75000 1.00000
  Rb2 Rb 0.89508 0.20753 0.75000 1.00000
  Rb3 Rb 0.79247 0.68754 0.75000 1.00000
  Rb4 Rb 0.68754 0.89508 0.25000 1.00000
  Rb5 Rb 0.10492 0.79247 0.25000 1.00000
  Rb6 Rb 0.20753 0.31246 0.25000 1.00000
  O1 O 0.34894 0.99047 0.25000 1.00000
  O2 O 0.00953 0.35848 0.25000 1.00000
  O3 O 0.64152 0.65106 0.25000 1.00000
  O4 O 0.65106 0.00953 0.75000 1.00000
  O5 O 0.99047 0.64152 0.75000 1.00000
  O6 O 0.35848 0.34894 0.75000 1.00000
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