Navigation

HEAS Data Platform · Materials Science Database

Cs5KRb2Pd

Alexandria ALEX

Alex-ID: agm005167990 · Space group: I4mm (#107)

Basic Information

Formula
Cs5KRb2Pd
Alex-ID
agm005167990
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
777.28
ų
Cell a
10.2949
Å
Cell b
10.2949
Å
Cell c
10.2949
Å
α angle
90.87
°
β angle
119.50
°
γ angle
119.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5KRb2Pd
Cs
5.00 · 55.6%
K
1.00 · 11.1%
Rb
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-12.2916
eV
Raw total energy
-12.2916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.7867
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Cs Cs6K7 KPd2 Rb

Computed at

2023-01-24 17:04:39.264249

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: agm005167990).

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 agm005167990
data_agm005167990
_cell_length_a     10.29494
_cell_length_b     10.29494
_cell_length_c     10.29494
_cell_angle_alpha  90.87001
_cell_angle_beta   119.49898
_cell_angle_gamma  119.49898
_cell_volume       777.28150
_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 0.47389 0.23572 0.23572 1.00000
  Cs2 Cs 0.52611 0.76183 0.76183 1.00000
  Cs3 Cs 0.00000 0.76183 0.23572 1.00000
  Cs4 Cs 0.00000 0.23572 0.76183 1.00000
  Cs5 Cs 1.00000 0.23638 0.23638 1.00000
  K1 K 0.00000 0.76990 0.76990 1.00000
  Rb1 Rb 0.50000 0.24940 0.74940 1.00000
  Rb2 Rb 0.50000 0.74940 0.24940 1.00000
  Pd1 Pd 1.00000 0.99984 0.99984 1.00000
Get direct link