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CsRbPdI6

Alexandria ALEX

Alex-ID: agm019152178 · Space group: F-43m (#216)

Basic Information

Formula
CsRbPdI6
Alex-ID
agm019152178
Elements
4
Sites
9
Space group
F-43m (#216)
Crystal system
cubic
Volume
386.90
ų
Cell a
8.1814
Å
Cell b
8.1814
Å
Cell c
8.1738
Å
α angle
60.02
°
β angle
119.98
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbPdI6
Cs
1.00 · 11.1%
Rb
1.00 · 11.1%
Pd
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.7552
eV/atom
Corrected total energy
-23.1143
eV
Raw total energy
-23.1143
eV

Electronic Structure

Indirect band gap
0.1342
eV
Direct band gap
0.1595
eV
DOS at Fermi level
2.3780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_59_spg216

Decomposition

Rb2PdI4 CsI3 PdI2

Computed at

2025-03-02 02:19:15

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: agm019152178).

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 agm019152178
data_agm019152178
_cell_length_a     8.18145
_cell_length_b     8.18145
_cell_length_c     8.17378
_cell_angle_alpha  60.02285
_cell_angle_beta   119.97715
_cell_angle_gamma  120.03501
_cell_volume       386.90356
_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 0.30563 0.69437 0.58340 1.00000
  Rb1 Rb 0.80532 0.19468 0.08243 1.00000
  Pd1 Pd 0.55574 0.44426 0.33331 1.00000
  I1 I 0.32089 0.20797 0.57003 1.00000
  I2 I 0.79203 0.67911 0.57003 1.00000
  I3 I 0.79075 0.68092 0.09677 1.00000
  I4 I 0.79119 0.20881 0.56687 1.00000
  I5 I 0.31908 0.20925 0.09677 1.00000
  I6 I 0.32029 0.67971 0.09947 1.00000
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