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CsPdRuBr6

Alexandria ALEX

Alex-ID: agm005095101 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsPdRuBr6
Alex-ID
agm005095101
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
326.05
ų
Cell a
6.7598
Å
Cell b
6.7598
Å
Cell c
8.2393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPdRuBr6
Cs
1.00 · 11.1%
Pd
1.00 · 11.1%
Ru
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.5615
eV/atom
Corrected total energy
-30.4159
eV
Raw total energy
-30.4159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6975
Total magnetisation
1.0513
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

PdBr2 Cs2PdBr4 RuBr3

Computed at

2022-08-12 04:00:34.242320

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: agm005095101).

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 agm005095101
data_agm005095101
_cell_length_a     6.75983
_cell_length_b     6.75980
_cell_length_c     8.23930
_cell_angle_alpha  90.00023
_cell_angle_beta   89.99908
_cell_angle_gamma  59.99714
_cell_volume       326.04503
_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 0.99999 0.00002 0.99999 1.00000
  Pd1 Pd 0.33331 0.33334 0.49999 1.00000
  Ru1 Ru 0.66665 0.66668 0.49999 1.00000
  Br1 Br 0.98497 0.36843 0.32814 1.00000
  Br2 Br 0.36840 0.98501 0.67184 1.00000
  Br3 Br 0.64655 0.36842 0.67184 1.00000
  Br4 Br 0.98495 0.64659 0.67182 1.00000
  Br5 Br 0.36839 0.64658 0.32814 1.00000
  Br6 Br 0.64655 0.98498 0.32816 1.00000
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