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K2PdRhCl6

Alexandria ALEX

Alex-ID: agm004940293 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
K2PdRhCl6
Alex-ID
agm004940293
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
482.31
ų
Cell a
7.0331
Å
Cell b
7.0543
Å
Cell c
9.7214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PdRhCl6
K
4.00 · 20.0%
Pd
2.00 · 10.0%
Rh
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-1.3856
eV/atom
Corrected total energy
-72.2553
eV
Raw total energy
-72.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

K3Rh2Cl9 K2PdCl4 Pd RhCl3

Computed at

2022-07-22 03:38:57.257369

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: agm004940293).

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 agm004940293
data_agm004940293
_cell_length_a     7.03306
_cell_length_b     7.05435
_cell_length_c     9.72140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.31404
_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
  K1 K 0.50000 0.75348 0.25007 1.00000
  K2 K 0.00000 0.24652 0.75007 1.00000
  K3 K 0.50000 0.75348 0.74993 1.00000
  K4 K 0.00000 0.24652 0.24993 1.00000
  Pd1 Pd 0.00000 0.74526 0.50000 1.00000
  Pd2 Pd 0.50000 0.25474 0.00000 1.00000
  Rh1 Rh 0.50000 0.25253 0.50000 1.00000
  Rh2 Rh 0.00000 0.74747 0.00000 1.00000
  Cl1 Cl 0.50000 0.22001 0.25441 1.00000
  Cl2 Cl 0.50000 0.22001 0.74559 1.00000
  Cl3 Cl 0.00000 0.77999 0.24559 1.00000
  Cl4 Cl 0.00000 0.77999 0.75441 1.00000
  Cl5 Cl 0.24989 0.01441 0.50000 1.00000
  Cl6 Cl 0.75011 0.01441 0.50000 1.00000
  Cl7 Cl 0.26262 0.50039 0.50000 1.00000
  Cl8 Cl 0.73738 0.50039 0.50000 1.00000
  Cl9 Cl 0.76262 0.49961 0.00000 1.00000
  Cl10 Cl 0.23738 0.49961 0.00000 1.00000
  Cl11 Cl 0.25011 0.98559 0.00000 1.00000
  Cl12 Cl 0.74989 0.98559 0.00000 1.00000
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