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CsRbClO2

Alexandria ALEX

Alex-ID: agm092289653 · Space group: P1 (#1)

Basic Information

Formula
CsRbClO2
Alex-ID
agm092289653
Elements
4
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
143.86
ų
Cell a
4.1986
Å
Cell b
4.2876
Å
Cell c
8.3748
Å
α angle
74.18
°
β angle
89.14
°
γ angle
82.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbClO2
Cs
1.00 · 20.0%
Rb
1.00 · 20.0%
Cl
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-1.6466
eV/atom
Corrected total energy
-21.2271
eV
Raw total energy
-19.8225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
3.1506
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABCD2_157_spg6

Decomposition

CsRb2O6 CsCl RbCl

Computed at

2025-04-15 15:01:44

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: agm092289653).

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 agm092289653
data_agm092289653
_cell_length_a     4.19863
_cell_length_b     4.28756
_cell_length_c     8.37478
_cell_angle_alpha  74.18103
_cell_angle_beta   89.13528
_cell_angle_gamma  82.74978
_cell_volume       143.86307
_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 0.95508 0.57671 0.35254 1.00000
  Rb1 Rb 0.82747 0.75010 0.84849 1.00000
  Cl1 Cl 0.35267 0.15265 0.05383 1.00000
  O1 O 0.32576 0.88200 0.58715 1.00000
  O2 O 0.53901 0.09610 0.52944 1.00000
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