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K2CdPbS4

Alexandria ALEX

Alex-ID: agm002237460 · Space group: C2 (#5)

Basic Information

Formula
K2CdPbS4
Alex-ID
agm002237460
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
243.44
ų
Cell a
7.2739
Å
Cell b
7.3031
Å
Cell c
6.6857
Å
α angle
61.23
°
β angle
61.39
°
γ angle
96.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CdPbS4
Pb
1.00 · 12.5%
K
2.00 · 25.0%
S
4.00 · 50.0%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-1.0374
eV/atom
Corrected total energy
-31.6450
eV
Raw total energy
-28.9912
eV

Electronic Structure

Indirect band gap
1.1628
eV
Direct band gap
1.1628
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

K2Cd2S3 K2S3 PbS

Computed at

2018-07-05 22:04:58

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: agm002237460).

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 agm002237460
data_agm002237460
_cell_length_a     7.27393
_cell_length_b     7.30313
_cell_length_c     6.68572
_cell_angle_alpha  61.23047
_cell_angle_beta   61.39427
_cell_angle_gamma  96.86108
_cell_volume       243.43635
_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
  Pb1 Pb 0.74034 0.74031 0.51937 1.00000
  K1 K 0.92937 0.42938 0.14132 1.00000
  K2 K 0.20021 0.20021 0.59955 1.00000
  S1 S 0.13997 0.07861 0.20939 1.00000
  S2 S 0.80663 0.39032 0.75433 1.00000
  S3 S 0.43913 0.85544 0.75418 1.00000
  S4 S 0.65054 0.71192 0.20957 1.00000
  Cd1 Cd 0.48087 0.98086 0.03819 1.00000
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