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Cs8Rb6Pd

Alexandria ALEX

Alex-ID: agm066464114 · Space group: P-3 (#147)

Basic Information

Formula
Cs8Rb6Pd
Alex-ID
agm066464114
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
1,409.58
ų
Cell a
13.7604
Å
Cell b
13.7604
Å
Cell c
8.5960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Rb6Pd
Cs
8.00 · 53.3%
Rb
6.00 · 40.0%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-17.6177
eV
Raw total energy
-17.6177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.8141
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

Cs Rb Cs2Pd3

Computed at

2025-02-03 01:42:14

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: agm066464114).

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 agm066464114
data_agm066464114
_cell_length_a     13.76045
_cell_length_b     13.76045
_cell_length_c     8.59595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1409.58032
_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 0.77271 0.81618 0.72928 1.00000
  Cs2 Cs 0.18382 0.95652 0.72928 1.00000
  Cs3 Cs 0.04348 0.22729 0.72928 1.00000
  Cs4 Cs 0.22729 0.18382 0.27072 1.00000
  Cs5 Cs 0.81618 0.04348 0.27072 1.00000
  Cs6 Cs 0.95652 0.77271 0.27072 1.00000
  Cs7 Cs 0.33333 0.66667 0.74259 1.00000
  Cs8 Cs 0.66667 0.33333 0.25741 1.00000
  Rb1 Rb 0.90254 0.51326 0.75792 1.00000
  Rb2 Rb 0.48674 0.38928 0.75792 1.00000
  Rb3 Rb 0.61072 0.09746 0.75792 1.00000
  Rb4 Rb 0.09746 0.48674 0.24208 1.00000
  Rb5 Rb 0.51326 0.61072 0.24208 1.00000
  Rb6 Rb 0.38928 0.90254 0.24208 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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