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Cs2K3Pb

Alexandria ALEX

Alex-ID: agm071405018 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cs2K3Pb
Alex-ID
agm071405018
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,498.78
ų
Cell a
11.4440
Å
Cell b
11.4440
Å
Cell c
11.4440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K3Pb
Cs
8.00 · 33.3%
K
12.00 · 50.0%
Pb
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.0462
eV/atom
Corrected total energy
-36.0204
eV
Raw total energy
-36.0204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3974
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

CsK2 K CsPb

Computed at

2024-09-12 09:58:48.906985

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: agm071405018).

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 agm071405018
data_agm071405018
_cell_length_a     11.44405
_cell_length_b     11.44405
_cell_length_c     11.44405
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1498.78369
_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 0.74154 0.74154 0.74154 1.00000
  Cs2 Cs 0.75846 0.25846 0.24154 1.00000
  Cs3 Cs 0.25846 0.24154 0.75846 1.00000
  Cs4 Cs 0.24154 0.75846 0.25846 1.00000
  Cs5 Cs 0.99154 0.49154 0.00846 1.00000
  Cs6 Cs 0.50846 0.50846 0.50846 1.00000
  Cs7 Cs 0.49154 0.00846 0.99154 1.00000
  Cs8 Cs 0.00846 0.99154 0.49154 1.00000
  K1 K 0.62500 0.84398 0.40602 1.00000
  K2 K 0.87500 0.15602 0.90602 1.00000
  K3 K 0.37500 0.34398 0.09398 1.00000
  K4 K 0.12500 0.65602 0.59398 1.00000
  K5 K 0.40602 0.62500 0.84398 1.00000
  K6 K 0.90602 0.87500 0.15602 1.00000
  K7 K 0.09398 0.37500 0.34398 1.00000
  K8 K 0.59398 0.12500 0.65602 1.00000
  K9 K 0.84398 0.40602 0.62500 1.00000
  K10 K 0.15602 0.90602 0.87500 1.00000
  K11 K 0.34398 0.09398 0.37500 1.00000
  K12 K 0.65602 0.59398 0.12500 1.00000
  Pb1 Pb 0.12500 0.12500 0.12500 1.00000
  Pb2 Pb 0.37500 0.87500 0.62500 1.00000
  Pb3 Pb 0.87500 0.62500 0.37500 1.00000
  Pb4 Pb 0.62500 0.37500 0.87500 1.00000
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