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KCu2PdI6

Alexandria ALEX

Alex-ID: agm004979641 · Space group: C2/c (#15)

Basic Information

Formula
KCu2PdI6
Alex-ID
agm004979641
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
780.75
ų
Cell a
8.5474
Å
Cell b
10.1295
Å
Cell c
10.1295
Å
α angle
75.64
°
β angle
71.85
°
γ angle
71.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu2PdI6
K
2.00 · 10.0%
Cu
4.00 · 20.0%
Pd
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.3422
eV/atom
Corrected total energy
-54.6757
eV
Raw total energy
-54.6757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_823_spg15

Decomposition

KI3 Cu3I4 KI PdI2

Computed at

2022-07-24 07:23:14.228541

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: agm004979641).

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 agm004979641
data_agm004979641
_cell_length_a     8.54740
_cell_length_b     10.12953
_cell_length_c     10.12953
_cell_angle_alpha  75.64096
_cell_angle_beta   71.84652
_cell_angle_gamma  71.84652
_cell_volume       780.75114
_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 0.25000 0.94125 0.05875 1.00000
  K2 K 0.75000 0.05875 0.94125 1.00000
  Cu1 Cu 0.34246 0.80478 0.61608 1.00000
  Cu2 Cu 0.15754 0.38392 0.19522 1.00000
  Cu3 Cu 0.65754 0.19522 0.38392 1.00000
  Cu4 Cu 0.84246 0.61608 0.80478 1.00000
  Pd1 Pd 0.25000 0.20755 0.79245 1.00000
  Pd2 Pd 0.75000 0.79245 0.20755 1.00000
  I1 I 0.13997 0.04066 0.69541 1.00000
  I2 I 0.36003 0.30459 0.95934 1.00000
  I3 I 0.86003 0.95934 0.30459 1.00000
  I4 I 0.63997 0.69541 0.04066 1.00000
  I5 I 0.43206 0.90217 0.33879 1.00000
  I6 I 0.06794 0.66121 0.09783 1.00000
  I7 I 0.56794 0.09783 0.66121 1.00000
  I8 I 0.93206 0.33879 0.90217 1.00000
  I9 I 0.10086 0.68726 0.62734 1.00000
  I10 I 0.39914 0.37266 0.31274 1.00000
  I11 I 0.89914 0.31274 0.37266 1.00000
  I12 I 0.60086 0.62734 0.68726 1.00000
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