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Cs(AsPb)3

Alexandria ALEX

Alex-ID: agm005403632 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Cs(AsPb)3
Alex-ID
agm005403632
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
550.46
ų
Cell a
8.1955
Å
Cell b
8.1955
Å
Cell c
8.1955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(AsPb)3
Pb
6.00 · 42.9%
Cs
2.00 · 14.3%
As
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-52.5726
eV
Raw total energy
-52.5726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

As2Pb3 Cs3As7 Pb

Computed at

2022-10-02 18:46:36

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: agm005403632).

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 agm005403632
data_agm005403632
_cell_length_a     8.19549
_cell_length_b     8.19549
_cell_length_c     8.19549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.45914
_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
  Pb1 Pb 0.25000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.25000 1.00000
  Pb3 Pb 0.50000 0.75000 0.00000 1.00000
  Pb4 Pb 0.75000 0.00000 0.50000 1.00000
  Pb5 Pb 0.00000 0.50000 0.75000 1.00000
  Pb6 Pb 0.50000 0.25000 0.00000 1.00000
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.25000 0.50000 1.00000
  As2 As 0.00000 0.75000 0.50000 1.00000
  As3 As 0.50000 0.00000 0.75000 1.00000
  As4 As 0.75000 0.50000 0.00000 1.00000
  As5 As 0.50000 0.00000 0.25000 1.00000
  As6 As 0.25000 0.50000 0.00000 1.00000
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