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Cs5(Cd2Pb)2

Alexandria ALEX

Alex-ID: agm003364458 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(Cd2Pb)2
Alex-ID
agm003364458
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
511.63
ų
Cell a
7.2768
Å
Cell b
7.7485
Å
Cell c
10.9738
Å
α angle
75.16
°
β angle
70.64
°
γ angle
61.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(Cd2Pb)2
Cs
5.00 · 45.5%
Cd
4.00 · 36.4%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2154
eV/atom
Formation energy
0.0657
eV/atom
Corrected total energy
-14.6707
eV
Raw total energy
-14.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_241_spg12

Decomposition

Cs3Cd2 Cs2CdPb Cs3Cd8

Computed at

2022-02-05 01:15:14.205669

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: agm003364458).

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 agm003364458
data_agm003364458
_cell_length_a     7.27677
_cell_length_b     7.74851
_cell_length_c     10.97379
_cell_angle_alpha  75.16175
_cell_angle_beta   70.63698
_cell_angle_gamma  61.99431
_cell_volume       511.63447
_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 0.17728 0.27998 0.86763 1.00000
  Cs2 Cs 0.82272 0.72002 0.13237 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Cs4 Cs 0.67510 0.27998 0.86763 1.00000
  Cs5 Cs 0.32490 0.72002 0.13237 1.00000
  Cd1 Cd 0.30347 0.92014 0.47293 1.00000
  Cd2 Cd 0.69653 0.07986 0.52707 1.00000
  Cd3 Cd 0.70233 0.81772 0.77761 1.00000
  Cd4 Cd 0.29767 0.18228 0.22239 1.00000
  Pb1 Pb 0.21977 0.80604 0.75442 1.00000
  Pb2 Pb 0.78023 0.19396 0.24558 1.00000
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