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Cs4Rb2Cd2O

Alexandria ALEX

Alex-ID: agm004564950 · Space group: C2/m (#12)

Basic Information

Formula
Cs4Rb2Cd2O
Alex-ID
agm004564950
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
485.63
ų
Cell a
7.4775
Å
Cell b
8.6628
Å
Cell c
8.6628
Å
α angle
60.09
°
β angle
87.18
°
γ angle
87.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb2Cd2O
Cs
4.00 · 44.4%
Rb
2.00 · 22.2%
Cd
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.3871
eV/atom
Corrected total energy
-15.6500
eV
Raw total energy
-14.9477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
6.8302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_99_spg2

Decomposition

Rb2Cd3 CsRbCd Cs3O Rb

Computed at

2022-06-19 19:29:49.504683

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: agm004564950).

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 agm004564950
data_agm004564950
_cell_length_a     7.47751
_cell_length_b     8.66277
_cell_length_c     8.66277
_cell_angle_alpha  60.09412
_cell_angle_beta   87.17588
_cell_angle_gamma  87.17588
_cell_volume       485.63257
_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 0.29123 0.68141 0.15893 1.00000
  Cs2 Cs 0.70877 0.84107 0.31859 1.00000
  Cs3 Cs 0.70877 0.31859 0.84107 1.00000
  Cs4 Cs 0.29123 0.15893 0.68141 1.00000
  Rb1 Rb 0.26747 0.15753 0.15753 1.00000
  Rb2 Rb 0.73253 0.84247 0.84247 1.00000
  Cd1 Cd 0.22831 0.67088 0.67088 1.00000
  Cd2 Cd 0.77169 0.32912 0.32912 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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