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CaPdCl5

Alexandria ALEX

Alex-ID: agm003760892 · Space group: C2/c (#15)

Basic Information

Formula
CaPdCl5
Alex-ID
agm003760892
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
373.84
ų
Cell a
6.5790
Å
Cell b
6.5790
Å
Cell c
10.3678
Å
α angle
67.69
°
β angle
67.69
°
γ angle
93.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPdCl5
Ca
2.00 · 14.3%
Pd
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.6547
eV/atom
Corrected total energy
-50.0945
eV
Raw total energy
-50.0945
eV

Electronic Structure

Indirect band gap
0.8644
eV
Direct band gap
0.8933
eV
DOS at Fermi level
-0.1307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_420_spg15

Decomposition

CaPdCl6 PdCl2 CaCl2

Computed at

2022-04-19 15:03:37.764573

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: agm003760892).

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 agm003760892
data_agm003760892
_cell_length_a     6.57900
_cell_length_b     6.57900
_cell_length_c     10.36783
_cell_angle_alpha  67.69369
_cell_angle_beta   67.69369
_cell_angle_gamma  93.01082
_cell_volume       373.83557
_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
  Ca1 Ca 0.69049 0.30951 0.25000 1.00000
  Ca2 Ca 0.30951 0.69049 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.64624 0.75283 0.13347 1.00000
  Cl2 Cl 0.31983 0.84201 0.45581 1.00000
  Cl3 Cl 0.75283 0.64624 0.63347 1.00000
  Cl4 Cl 0.98202 0.01798 0.25000 1.00000
  Cl5 Cl 0.15799 0.68017 0.04419 1.00000
  Cl6 Cl 0.84201 0.31983 0.95581 1.00000
  Cl7 Cl 0.01798 0.98202 0.75000 1.00000
  Cl8 Cl 0.24717 0.35376 0.36653 1.00000
  Cl9 Cl 0.68017 0.15799 0.54419 1.00000
  Cl10 Cl 0.35376 0.24717 0.86653 1.00000
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