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Cs3(KPb2)2

Alexandria ALEX

Alex-ID: agm003333308 · Space group: P-1 (#2)

Basic Information

Formula
Cs3(KPb2)2
Alex-ID
agm003333308
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
490.10
ų
Cell a
6.6543
Å
Cell b
8.0420
Å
Cell c
12.1011
Å
α angle
61.76
°
β angle
66.11
°
γ angle
62.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(KPb2)2
Cs
3.00 · 33.3%
K
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.0786
eV/atom
Corrected total energy
-20.3144
eV
Raw total energy
-20.3144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_528_spg2

Decomposition

KPb K CsPb

Computed at

2022-01-29 17:04:49.658191

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: agm003333308).

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 agm003333308
data_agm003333308
_cell_length_a     6.65425
_cell_length_b     8.04197
_cell_length_c     12.10114
_cell_angle_alpha  61.75580
_cell_angle_beta   66.10810
_cell_angle_gamma  62.14316
_cell_volume       490.10430
_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
  Cs1 Cs 0.62199 0.13340 0.58432 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.37801 0.86660 0.41568 1.00000
  K1 K 0.74231 0.49542 0.18635 1.00000
  K2 K 0.25769 0.50458 0.81365 1.00000
  Pb1 Pb 0.37054 0.36477 0.12107 1.00000
  Pb2 Pb 0.89889 0.50525 0.63509 1.00000
  Pb3 Pb 0.10111 0.49475 0.36491 1.00000
  Pb4 Pb 0.62946 0.63523 0.87893 1.00000
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