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KCd2Pb

Alexandria ALEX

Alex-ID: agm005679262 · Space group: Cm (#8)

Basic Information

Formula
KCd2Pb
Alex-ID
agm005679262
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
261.28
ų
Cell a
5.0801
Å
Cell b
6.8626
Å
Cell c
8.0934
Å
α angle
94.27
°
β angle
90.00
°
γ angle
111.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd2Pb
K
2.00 · 25.0%
Cd
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.0754
eV/atom
Corrected total energy
-13.9185
eV
Raw total energy
-13.9185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0835
eV
DOS at Fermi level
4.1662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9172_spg8

Decomposition

KCd11 KPb2 KPb

Computed at

2023-07-12 04:23:35.805379

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: agm005679262).

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 agm005679262
data_agm005679262
_cell_length_a     5.08012
_cell_length_b     6.86257
_cell_length_c     8.09338
_cell_angle_alpha  94.26554
_cell_angle_beta   90.00000
_cell_angle_gamma  111.72378
_cell_volume       261.27635
_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 0.46363 0.92725 0.27946 1.00000
  K2 K 0.33856 0.67711 0.80230 1.00000
  Cd1 Cd 0.77839 0.55678 0.48355 1.00000
  Cd2 Cd 0.72677 0.45354 0.09068 1.00000
  Cd3 Cd 0.62734 0.25467 0.74816 1.00000
  Cd4 Cd 0.07408 0.14815 0.97929 1.00000
  Pb1 Pb 0.01401 0.02801 0.60695 1.00000
  Pb2 Pb 0.18127 0.36253 0.32708 1.00000
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