Navigation

HEAS Data Platform · Materials Science Database

CuAg2PdCl6

Alexandria ALEX

Alex-ID: agm004959331 · Space group: P1 (#1)

Basic Information

Formula
CuAg2PdCl6
Alex-ID
agm004959331
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.55
ų
Cell a
6.8647
Å
Cell b
6.3801
Å
Cell c
7.4391
Å
α angle
61.45
°
β angle
82.58
°
γ angle
62.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg2PdCl6
Cu
1.00 · 10.0%
Ag
2.00 · 20.0%
Pd
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.7916
eV/atom
Corrected total energy
-30.4948
eV
Raw total energy
-30.4948
eV

Electronic Structure

Indirect band gap
0.1700
eV
Direct band gap
0.3061
eV
DOS at Fermi level
2.2892
Total magnetisation
0.9979
μB

Additional Information

Prototype ID

ABC2D6_636_spg1

Decomposition

CuCl2 AgCl PdCl2

Computed at

2022-07-22 02:56:13.286193

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: agm004959331).

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 agm004959331
data_agm004959331
_cell_length_a     6.86474
_cell_length_b     6.38010
_cell_length_c     7.43909
_cell_angle_alpha  61.44804
_cell_angle_beta   82.57693
_cell_angle_gamma  62.28915
_cell_volume       251.54590
_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
  Cu1 Cu 0.82880 0.84079 0.50610 1.00000
  Ag1 Ag 0.52152 0.55578 0.47711 1.00000
  Ag2 Ag 0.07795 0.88229 0.98028 1.00000
  Pd1 Pd 0.31932 0.33459 0.01188 1.00000
  Cl1 Cl 0.50627 0.24668 0.30029 1.00000
  Cl2 Cl 0.19823 0.01137 0.21553 1.00000
  Cl3 Cl 0.85549 0.67365 0.29543 1.00000
  Cl4 Cl 0.44214 0.65063 0.80515 1.00000
  Cl5 Cl 0.78383 0.03915 0.69977 1.00000
  Cl6 Cl 0.12805 0.42666 0.72367 1.00000
Get direct link