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Cs5AgPb6

Alexandria ALEX

Alex-ID: agm006136128 · Space group: C2/m (#12)

Basic Information

Formula
Cs5AgPb6
Alex-ID
agm006136128
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
594.57
ų
Cell a
10.4020
Å
Cell b
7.8309
Å
Cell c
8.6161
Å
α angle
62.97
°
β angle
81.92
°
γ angle
71.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5AgPb6
Cs
5.00 · 41.7%
Pb
6.00 · 50.0%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.0949
eV/atom
Corrected total energy
-30.5222
eV
Raw total energy
-30.5222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0814
eV
DOS at Fermi level
3.1813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

Cs3AgPb4 CsPb

Computed at

2023-08-16 17:51:50.002630

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: agm006136128).

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 agm006136128
data_agm006136128
_cell_length_a     10.40196
_cell_length_b     7.83094
_cell_length_c     8.61607
_cell_angle_alpha  62.97106
_cell_angle_beta   81.92478
_cell_angle_gamma  71.99437
_cell_volume       594.56547
_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 0.50000 0.23155 0.53690 1.00000
  Cs2 Cs 0.00000 0.64736 0.70529 1.00000
  Cs3 Cs 1.00000 0.35264 0.29471 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.76845 0.46310 1.00000
  Pb1 Pb 0.66998 0.88638 1.00000 1.00000
  Pb2 Pb 0.78244 0.02409 0.22313 1.00000
  Pb3 Pb 0.21756 0.75278 0.22313 1.00000
  Pb4 Pb 0.21756 0.97591 0.77687 1.00000
  Pb5 Pb 0.78244 0.24722 0.77687 1.00000
  Pb6 Pb 0.33002 0.11362 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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