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Cs2RbO3

Alexandria ALEX

Alex-ID: agm005689189 · Space group: Immm (#71)

Basic Information

Formula
Cs2RbO3
Alex-ID
agm005689189
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.29
ų
Cell a
6.9491
Å
Cell b
6.9491
Å
Cell c
10.6957
Å
α angle
66.90
°
β angle
66.90
°
γ angle
46.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbO3
Cs
4.00 · 33.3%
Rb
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-1.1995
eV/atom
Corrected total energy
-49.5043
eV
Raw total energy
-45.2905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.5891
Total magnetisation
2.0337
μB

Additional Information

Prototype ID

AB2C3_2873_spg71

Decomposition

Cs3O4 CsRbO2 Cs2O

Computed at

2023-09-03 03:29:30.595700

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: agm005689189).

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 agm005689189
data_agm005689189
_cell_length_a     6.94906
_cell_length_b     6.94906
_cell_length_c     10.69566
_cell_angle_alpha  66.90051
_cell_angle_beta   66.90051
_cell_angle_gamma  46.78622
_cell_volume       340.29368
_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 0.65693 0.65065 0.42361 1.00000
  Cs2 Cs 0.65065 0.65693 0.92361 1.00000
  Cs3 Cs 0.34935 0.34307 0.07639 1.00000
  Cs4 Cs 0.34307 0.34935 0.57639 1.00000
  Rb1 Rb 0.99977 0.00023 0.25000 1.00000
  Rb2 Rb 0.00023 0.99977 0.75000 1.00000
  O1 O 0.50024 0.49976 0.75000 1.00000
  O2 O 0.49976 0.50024 0.25000 1.00000
  O3 O 0.05837 0.06594 0.96837 1.00000
  O4 O 0.93406 0.94163 0.53163 1.00000
  O5 O 0.06594 0.05837 0.46837 1.00000
  O6 O 0.94163 0.93406 0.03163 1.00000
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