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Cu(PdCl3)2

Alexandria ALEX

Alex-ID: agm005677298 · Space group: C2/c (#15)

Basic Information

Formula
Cu(PdCl3)2
Alex-ID
agm005677298
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
486.06
ų
Cell a
10.8982
Å
Cell b
6.9199
Å
Cell c
6.9199
Å
α angle
108.78
°
β angle
84.00
°
γ angle
84.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(PdCl3)2
Cu
2.00 · 11.1%
Pd
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.8342
eV/atom
Corrected total energy
-59.1522
eV
Raw total energy
-59.1522
eV

Electronic Structure

Indirect band gap
0.1617
eV
Direct band gap
0.1824
eV
DOS at Fermi level
3.4857
Total magnetisation
1.9367
μB

Additional Information

Prototype ID

AB2C6_2086_spg15

Decomposition

PdCl2 CuCl2

Computed at

2023-07-06 20:30:09.390610

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: agm005677298).

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 agm005677298
data_agm005677298
_cell_length_a     10.89820
_cell_length_b     6.91992
_cell_length_c     6.91992
_cell_angle_alpha  108.77519
_cell_angle_beta   83.99843
_cell_angle_gamma  83.99847
_cell_volume       486.06367
_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 0.25000 0.08031 0.91969 1.00000
  Cu2 Cu 0.75000 0.91969 0.08031 1.00000
  Pd1 Pd 0.38640 0.51856 0.69914 1.00000
  Pd2 Pd 0.11360 0.30086 0.48144 1.00000
  Pd3 Pd 0.61360 0.48144 0.30086 1.00000
  Pd4 Pd 0.88640 0.69914 0.51856 1.00000
  Cl1 Cl 0.43163 0.70535 0.47950 1.00000
  Cl2 Cl 0.06837 0.52050 0.29465 1.00000
  Cl3 Cl 0.56837 0.29465 0.52050 1.00000
  Cl4 Cl 0.93163 0.47950 0.70535 1.00000
  Cl5 Cl 0.86524 0.92719 0.33902 1.00000
  Cl6 Cl 0.63476 0.66098 0.07281 1.00000
  Cl7 Cl 0.13476 0.07281 0.66098 1.00000
  Cl8 Cl 0.36524 0.33902 0.92719 1.00000
  Cl9 Cl 0.20958 0.74971 0.87561 1.00000
  Cl10 Cl 0.29042 0.12439 0.25029 1.00000
  Cl11 Cl 0.79042 0.25029 0.12439 1.00000
  Cl12 Cl 0.70958 0.87561 0.74971 1.00000
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