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CsRbO

Alexandria ALEX

Alex-ID: agm005609971 · Space group: Pnma (#62)

Basic Information

Formula
CsRbO
Alex-ID
agm005609971
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
349.81
ų
Cell a
4.9632
Å
Cell b
5.0222
Å
Cell c
14.0339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbO
Cs
4.00 · 33.3%
Rb
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-1.1189
eV/atom
Corrected total energy
-40.5552
eV
Raw total energy
-37.7461
eV

Electronic Structure

Indirect band gap
1.3825
eV
Direct band gap
1.4554
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.2608
μB

Additional Information

Prototype ID

ABC_7979_spg62

Decomposition

Rb2O Cs2O

Computed at

2023-06-18 04:49:57.450550

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: agm005609971).

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 agm005609971
data_agm005609971
_cell_length_a     4.96319
_cell_length_b     5.02218
_cell_length_c     14.03386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.80818
_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 0.25000 0.68539 0.79968 1.00000
  Cs2 Cs 0.75000 0.31461 0.20032 1.00000
  Cs3 Cs 0.25000 0.81461 0.29968 1.00000
  Cs4 Cs 0.75000 0.18539 0.70032 1.00000
  Rb1 Rb 0.25000 0.25910 0.50136 1.00000
  Rb2 Rb 0.75000 0.74090 0.49864 1.00000
  Rb3 Rb 0.25000 0.24090 0.00136 1.00000
  Rb4 Rb 0.75000 0.75910 0.99864 1.00000
  O1 O 0.25000 0.72966 0.11217 1.00000
  O2 O 0.75000 0.27034 0.88783 1.00000
  O3 O 0.25000 0.77034 0.61217 1.00000
  O4 O 0.75000 0.22966 0.38783 1.00000
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