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Cs4Rb5Pd2

Alexandria ALEX

Alex-ID: agm005683076 · Space group: P2/m (#10)

Basic Information

Formula
Cs4Rb5Pd2
Alex-ID
agm005683076
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
808.90
ų
Cell a
4.9608
Å
Cell b
11.6275
Å
Cell c
14.5469
Å
α angle
105.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb5Pd2
Cs
4.00 · 36.4%
Rb
5.00 · 45.5%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
0.0712
eV/atom
Corrected total energy
-17.8665
eV
Raw total energy
-17.8665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1055_spg10

Decomposition

Cs Rb Cs2Pd3

Computed at

2023-06-22 12:32:37.902380

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: agm005683076).

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 agm005683076
data_agm005683076
_cell_length_a     4.96078
_cell_length_b     11.62755
_cell_length_c     14.54690
_cell_angle_alpha  105.41713
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       808.89639
_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 0.50000 0.84855 0.56251 1.00000
  Cs2 Cs 0.50000 0.16011 0.76788 1.00000
  Cs3 Cs 0.50000 0.15145 0.43749 1.00000
  Cs4 Cs 0.50000 0.83989 0.23212 1.00000
  Rb1 Rb 0.00000 0.57119 0.35376 1.00000
  Rb2 Rb 0.00000 0.17786 0.12313 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.00000 0.82214 0.87687 1.00000
  Rb5 Rb 0.00000 0.42881 0.64624 1.00000
  Pd1 Pd 0.00000 0.09032 0.58168 1.00000
  Pd2 Pd 0.00000 0.90968 0.41832 1.00000
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