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CsAsPb

Alexandria ALEX

Alex-ID: agm068963192 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsAsPb
Alex-ID
agm068963192
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.69
ų
Cell a
7.2842
Å
Cell b
7.2842
Å
Cell c
8.8300
Å
α angle
60.85
°
β angle
119.15
°
γ angle
144.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAsPb
Cs
2.00 · 33.3%
As
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3493
eV/atom
Corrected total energy
-20.5244
eV
Raw total energy
-20.5244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3892
eV
DOS at Fermi level
1.1662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_595_spg2

Decomposition

CsAsPb

Computed at

2025-04-13 21:11:33

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: agm068963192).

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 agm068963192
data_agm068963192
_cell_length_a     7.28425
_cell_length_b     7.28425
_cell_length_c     8.83000
_cell_angle_alpha  60.84615
_cell_angle_beta   119.15385
_cell_angle_gamma  144.51747
_cell_volume       233.69022
_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 0.56477 0.43523 0.34253 1.00000
  Cs2 Cs 0.43523 0.56477 0.65747 1.00000
  As1 As 0.81911 0.18089 0.25703 1.00000
  As2 As 0.18089 0.81911 0.74297 1.00000
  Pb1 Pb 0.17297 0.82703 0.06865 1.00000
  Pb2 Pb 0.82703 0.17297 0.93135 1.00000
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