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Cs6K3Pb

Alexandria ALEX

Alex-ID: agm006015995 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs6K3Pb
Alex-ID
agm006015995
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,729.56
ų
Cell a
9.2786
Å
Cell b
13.1072
Å
Cell c
14.2221
Å
α angle
89.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6K3Pb
Cs
12.00 · 60.0%
K
6.00 · 30.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.0017
eV/atom
Corrected total energy
-24.3399
eV
Raw total energy
-24.3399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
19.2256
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C6_353_spg14

Decomposition

Cs6K7 Cs CsPb

Computed at

2023-09-15 22:51:40

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: agm006015995).

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 agm006015995
data_agm006015995
_cell_length_a     9.27861
_cell_length_b     13.10717
_cell_length_c     14.22213
_cell_angle_alpha  89.45027
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       1729.56478
_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 0.92819 0.30881 0.05932 1.00000
  Cs2 Cs 0.86496 0.34516 0.44539 1.00000
  Cs3 Cs 0.77250 0.14388 0.78523 1.00000
  Cs4 Cs 0.22750 0.85612 0.21477 1.00000
  Cs5 Cs 0.13504 0.65484 0.55461 1.00000
  Cs6 Cs 0.07181 0.69119 0.94068 1.00000
  Cs7 Cs 0.57181 0.80881 0.55932 1.00000
  Cs8 Cs 0.63504 0.84516 0.94539 1.00000
  Cs9 Cs 0.72750 0.64388 0.28523 1.00000
  Cs10 Cs 0.27250 0.35612 0.71477 1.00000
  Cs11 Cs 0.36496 0.15484 0.05461 1.00000
  Cs12 Cs 0.42819 0.19119 0.44068 1.00000
  K1 K 0.29222 0.48519 0.28342 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.70778 0.51481 0.71658 1.00000
  K4 K 0.20778 0.98519 0.78342 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.79222 0.01481 0.21658 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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