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Cs8AgPb6

Alexandria ALEX

Alex-ID: agm072989686 · Space group: R-3 (#148)

Basic Information

Formula
Cs8AgPb6
Alex-ID
agm072989686
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
914.88
ų
Cell a
9.7147
Å
Cell b
9.7147
Å
Cell c
9.7147
Å
α angle
87.82
°
β angle
87.82
°
γ angle
87.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8AgPb6
Cs
8.00 · 53.3%
Ag
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
-0.0911
eV/atom
Corrected total energy
-33.3186
eV
Raw total energy
-33.3186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

Cs Ag CsPb

Computed at

2024-10-11 07:55:30.112355

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: agm072989686).

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 agm072989686
data_agm072989686
_cell_length_a     9.71470
_cell_length_b     9.71470
_cell_length_c     9.71470
_cell_angle_alpha  87.81733
_cell_angle_beta   87.81733
_cell_angle_gamma  87.81733
_cell_volume       914.88258
_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 0.22810 0.22810 0.22810 1.00000
  Cs2 Cs 0.77190 0.77190 0.77190 1.00000
  Cs3 Cs 0.74012 0.07875 0.34144 1.00000
  Cs4 Cs 0.34144 0.74012 0.07875 1.00000
  Cs5 Cs 0.07875 0.34144 0.74012 1.00000
  Cs6 Cs 0.25988 0.92125 0.65856 1.00000
  Cs7 Cs 0.65856 0.25988 0.92125 1.00000
  Cs8 Cs 0.92125 0.65856 0.25988 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.27056 0.57803 0.45549 1.00000
  Pb2 Pb 0.45549 0.27056 0.57803 1.00000
  Pb3 Pb 0.57803 0.45549 0.27056 1.00000
  Pb4 Pb 0.72944 0.42197 0.54451 1.00000
  Pb5 Pb 0.54451 0.72944 0.42197 1.00000
  Pb6 Pb 0.42197 0.54451 0.72944 1.00000
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