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Cs3Cd7Pb4

Alexandria ALEX

Alex-ID: agm005698135 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Cd7Pb4
Alex-ID
agm005698135
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
504.22
ų
Cell a
5.0328
Å
Cell b
10.2277
Å
Cell c
10.4744
Å
α angle
80.66
°
β angle
76.10
°
γ angle
75.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cd7Pb4
Cs
3.00 · 21.4%
Cd
7.00 · 50.0%
Pb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.0352
eV/atom
Corrected total energy
-24.3598
eV
Raw total energy
-24.3598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

CsCd11 Cs4Pb9 CsPb

Computed at

2023-07-01 10:39:29.032416

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: agm005698135).

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 agm005698135
data_agm005698135
_cell_length_a     5.03278
_cell_length_b     10.22765
_cell_length_c     10.47444
_cell_angle_alpha  80.66257
_cell_angle_beta   76.09923
_cell_angle_gamma  75.75682
_cell_volume       504.22107
_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 0.27715 0.21767 0.22803 1.00000
  Cs2 Cs 0.72285 0.78233 0.77197 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.32512 0.86183 0.48793 1.00000
  Cd2 Cd 0.49080 0.14713 0.87127 1.00000
  Cd3 Cd 0.88990 0.30780 0.91240 1.00000
  Cd4 Cd 0.67488 0.13817 0.51207 1.00000
  Cd5 Cd 0.11010 0.69220 0.08760 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.50920 0.85287 0.12873 1.00000
  Pb1 Pb 0.68216 0.51167 0.12401 1.00000
  Pb2 Pb 0.31784 0.48833 0.87599 1.00000
  Pb3 Pb 0.89215 0.89675 0.31895 1.00000
  Pb4 Pb 0.10785 0.10325 0.68105 1.00000
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