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Cs2Rb5Pd

Alexandria ALEX

Alex-ID: agm006020107 · Space group: Cm (#8)

Basic Information

Formula
Cs2Rb5Pd
Alex-ID
agm006020107
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
672.50
ų
Cell a
8.8623
Å
Cell b
8.8625
Å
Cell c
11.6183
Å
α angle
49.98
°
β angle
74.33
°
γ angle
78.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb5Pd
Cs
2.00 · 25.0%
Rb
5.00 · 62.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
0.0458
eV/atom
Corrected total energy
-11.3773
eV
Raw total energy
-11.3773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1435_spg8

Decomposition

Cs Rb Cs2Pd3

Computed at

2023-09-04 02:24:10

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: agm006020107).

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 agm006020107
data_agm006020107
_cell_length_a     8.86232
_cell_length_b     8.86246
_cell_length_c     11.61831
_cell_angle_alpha  49.97844
_cell_angle_beta   74.32991
_cell_angle_gamma  78.63162
_cell_volume       672.50102
_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 0.23528 0.50452 0.61260 1.00000
  Cs2 Cs 0.88290 0.15214 0.61258 1.00000
  Rb1 Rb 0.69583 0.80691 0.14517 1.00000
  Rb2 Rb 0.68275 0.50378 0.81346 1.00000
  Rb3 Rb 0.23696 0.79070 0.97234 1.00000
  Rb4 Rb 0.04793 0.15899 0.14516 1.00000
  Rb5 Rb 0.47739 0.14751 0.37511 1.00000
  Pd1 Pd 0.96396 0.15845 0.87759 1.00000
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