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Cs5ZnPb6

Alexandria ALEX

Alex-ID: agm006136178 · Space group: C2/m (#12)

Basic Information

Formula
Cs5ZnPb6
Alex-ID
agm006136178
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
636.24
ų
Cell a
10.5921
Å
Cell b
8.6848
Å
Cell c
8.3314
Å
α angle
58.59
°
β angle
83.06
°
γ angle
76.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5ZnPb6
Cs
5.00 · 41.7%
Pb
6.00 · 50.0%
Zn
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-0.0608
eV/atom
Corrected total energy
-28.5401
eV
Raw total energy
-28.5401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

Cs4Pb9 Zn CsPb

Computed at

2023-09-13 08:45:11.383468

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: agm006136178).

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 agm006136178
data_agm006136178
_cell_length_a     10.59213
_cell_length_b     8.68480
_cell_length_c     8.33143
_cell_angle_alpha  58.58670
_cell_angle_beta   83.05558
_cell_angle_gamma  76.58672
_cell_volume       636.23773
_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 0.50000 0.18653 0.62694 1.00000
  Cs2 Cs 0.00000 0.66713 0.66573 1.00000
  Cs3 Cs 1.00000 0.33287 0.33427 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.81347 0.37306 1.00000
  Pb1 Pb 0.78857 0.86110 1.00000 1.00000
  Pb2 Pb 0.78619 0.07514 0.21491 1.00000
  Pb3 Pb 0.21381 0.70995 0.21491 1.00000
  Pb4 Pb 0.21381 0.92486 0.78509 1.00000
  Pb5 Pb 0.78619 0.29005 0.78509 1.00000
  Pb6 Pb 0.21143 0.13890 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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