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KCd3Pd2

Alexandria ALEX

Alex-ID: agm040282830 · Space group: C2/m (#12)

Basic Information

Formula
KCd3Pd2
Alex-ID
agm040282830
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.65
ų
Cell a
9.3765
Å
Cell b
9.3765
Å
Cell c
11.0201
Å
α angle
70.20
°
β angle
109.80
°
γ angle
151.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd3Pd2
K
3.00 · 16.7%
Cd
9.00 · 50.0%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-46.3768
eV
Raw total energy
-46.3768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2241_spg12

Decomposition

K2Cd3 CdPd K

Computed at

2025-04-14 02:08:32

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: agm040282830).

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 agm040282830
data_agm040282830
_cell_length_a     9.37653
_cell_length_b     9.37653
_cell_length_c     11.02015
_cell_angle_alpha  70.19789
_cell_angle_beta   109.80211
_cell_angle_gamma  151.39115
_cell_volume       434.65161
_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 0.15949 0.84051 0.20539 1.00000
  K2 K 0.84051 0.15949 0.79461 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.04454 0.95546 0.84864 1.00000
  Cd2 Cd 0.95546 0.04454 0.15136 1.00000
  Cd3 Cd 0.21729 0.78271 0.89124 1.00000
  Cd4 Cd 0.78271 0.21729 0.10876 1.00000
  Cd5 Cd 0.62958 0.37042 0.68993 1.00000
  Cd6 Cd 0.37042 0.62958 0.31007 1.00000
  Cd7 Cd 0.50000 0.50000 0.00000 1.00000
  Cd8 Cd 0.32588 0.67412 0.54088 1.00000
  Cd9 Cd 0.67412 0.32588 0.45912 1.00000
  Pd1 Pd 0.19562 0.80438 0.62169 1.00000
  Pd2 Pd 0.80438 0.19562 0.37831 1.00000
  Pd3 Pd 0.47795 0.52205 0.72990 1.00000
  Pd4 Pd 0.52205 0.47795 0.27010 1.00000
  Pd5 Pd 0.36774 0.63226 0.06395 1.00000
  Pd6 Pd 0.63226 0.36774 0.93605 1.00000
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