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Cs3(Cd2Pb)2

Alexandria ALEX

Alex-ID: agm005668663 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(Cd2Pb)2
Alex-ID
agm005668663
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.64
ų
Cell a
5.1912
Å
Cell b
7.5003
Å
Cell c
10.8600
Å
α angle
106.26
°
β angle
90.00
°
γ angle
110.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Cd2Pb)2
Cs
3.00 · 33.3%
Cd
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.0998
eV/atom
Corrected total energy
-14.5782
eV
Raw total energy
-14.5782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_43_spg12

Decomposition

Cs2CdPb CsCd11 CsPb

Computed at

2023-06-26 20:22:18.467271

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: agm005668663).

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 agm005668663
data_agm005668663
_cell_length_a     5.19118
_cell_length_b     7.50031
_cell_length_c     10.86001
_cell_angle_alpha  106.25746
_cell_angle_beta   90.00000
_cell_angle_gamma  110.24678
_cell_volume       378.64020
_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 0.37990 0.75981 0.62743 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.62010 0.24019 0.37257 1.00000
  Cd1 Cd 0.73727 0.47455 0.07113 1.00000
  Cd2 Cd 0.08716 0.17433 0.63730 1.00000
  Cd3 Cd 0.91284 0.82567 0.36270 1.00000
  Cd4 Cd 0.26273 0.52545 0.92887 1.00000
  Pb1 Pb 0.30391 0.60783 0.23323 1.00000
  Pb2 Pb 0.69609 0.39217 0.76677 1.00000
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