Navigation

HEAS Data Platform · Materials Science Database

Cs8Cd6Pb

Alexandria ALEX

Alex-ID: agm071909288 · Space group: R-3 (#148)

Basic Information

Formula
Cs8Cd6Pb
Alex-ID
agm071909288
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
901.46
ų
Cell a
9.6623
Å
Cell b
9.6623
Å
Cell c
9.6623
Å
α angle
88.76
°
β angle
88.76
°
γ angle
88.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Cd6Pb
Cs
8.00 · 53.3%
Cd
6.00 · 40.0%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.0241
eV/atom
Corrected total energy
-16.4632
eV
Raw total energy
-16.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.4431
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C8_360_spg148

Decomposition

Cs3Cd2 Cs2CdPb Cs3Cd8

Computed at

2024-10-05 14:33:26.070788

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: agm071909288).

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 agm071909288
data_agm071909288
_cell_length_a     9.66234
_cell_length_b     9.66234
_cell_length_c     9.66234
_cell_angle_alpha  88.75928
_cell_angle_beta   88.75928
_cell_angle_gamma  88.75928
_cell_volume       901.45850
_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 0.77577 0.77577 0.77577 1.00000
  Cs2 Cs 0.22423 0.22423 0.22423 1.00000
  Cs3 Cs 0.24202 0.64365 0.91708 1.00000
  Cs4 Cs 0.64365 0.91708 0.24202 1.00000
  Cs5 Cs 0.91708 0.24202 0.64365 1.00000
  Cs6 Cs 0.75798 0.35635 0.08292 1.00000
  Cs7 Cs 0.35635 0.08292 0.75798 1.00000
  Cs8 Cs 0.08292 0.75798 0.35635 1.00000
  Cd1 Cd 0.71832 0.55727 0.44410 1.00000
  Cd2 Cd 0.55727 0.44410 0.71832 1.00000
  Cd3 Cd 0.44410 0.71832 0.55727 1.00000
  Cd4 Cd 0.28168 0.44273 0.55590 1.00000
  Cd5 Cd 0.44273 0.55590 0.28168 1.00000
  Cd6 Cd 0.55590 0.28168 0.44273 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link