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KCdPb3

Alexandria ALEX

Alex-ID: agm005807140 · Space group: Imm2 (#44)

Basic Information

Formula
KCdPb3
Alex-ID
agm005807140
Elements
3
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
175.33
ų
Cell a
5.0243
Å
Cell b
5.5311
Å
Cell c
7.3303
Å
α angle
67.88
°
β angle
69.99
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdPb3
K
1.00 · 20.0%
Cd
1.00 · 20.0%
Pb
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.0794
eV/atom
Corrected total energy
-13.5475
eV
Raw total energy
-13.5475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

KCd11 KPb2 Pb

Computed at

2023-07-07 18:41:20.197312

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: agm005807140).

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 agm005807140
data_agm005807140
_cell_length_a     5.02426
_cell_length_b     5.53112
_cell_length_c     7.33027
_cell_angle_alpha  67.87613
_cell_angle_beta   69.98699
_cell_angle_gamma  90.05872
_cell_volume       175.32681
_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 0.39933 0.20257 0.90688 1.00000
  Cd1 Cd 0.02280 0.82679 0.65914 1.00000
  Pb1 Pb 0.65787 0.96173 0.38897 1.00000
  Pb2 Pb 0.13761 0.44101 0.43044 1.00000
  Pb3 Pb 0.79015 0.59309 0.12569 1.00000
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