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K4Cd5Pd

Alexandria ALEX

Alex-ID: agm006124355 · Space group: I4mm (#107)

Basic Information

Formula
K4Cd5Pd
Alex-ID
agm006124355
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
345.29
ų
Cell a
5.5127
Å
Cell b
8.3805
Å
Cell c
8.3805
Å
α angle
83.79
°
β angle
70.80
°
γ angle
70.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Cd5Pd
K
4.00 · 40.0%
Cd
5.00 · 50.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.0821
eV/atom
Corrected total energy
-15.0406
eV
Raw total energy
-15.0406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

K2Cd3 CdPd K

Computed at

2023-10-11 04:53:16

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: agm006124355).

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 agm006124355
data_agm006124355
_cell_length_a     5.51272
_cell_length_b     8.38050
_cell_length_c     8.38050
_cell_angle_alpha  83.78980
_cell_angle_beta   70.79788
_cell_angle_gamma  70.79787
_cell_volume       345.29059
_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 0.74690 0.70754 0.70754 1.00000
  K2 K 0.45444 0.29246 0.70754 1.00000
  K3 K 0.45444 0.70754 0.29246 1.00000
  K4 K 0.16198 0.29246 0.29246 1.00000
  Cd1 Cd 0.14050 0.66135 0.00000 1.00000
  Cd2 Cd 0.14050 1.00000 0.66135 1.00000
  Cd3 Cd 0.80184 0.00000 0.33865 1.00000
  Cd4 Cd 0.80184 0.33865 1.00000 1.00000
  Cd5 Cd 0.64314 1.00000 1.00000 1.00000
  Pd1 Pd 0.14413 0.00000 0.00000 1.00000
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