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Cs2As2Pb

Alexandria ALEX

Alex-ID: agm002957057 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2As2Pb
Alex-ID
agm002957057
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
374.88
ų
Cell a
10.5907
Å
Cell b
10.5907
Å
Cell c
3.3423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2As2Pb
Pb
2.00 · 20.0%
Cs
4.00 · 40.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.7060
eV/atom
Formation energy
0.3160
eV/atom
Corrected total energy
-26.2806
eV
Raw total energy
-26.2806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

CsAs CsAsPb

Computed at

2016-12-01 01:28:00

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: agm002957057).

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 agm002957057
data_agm002957057
_cell_length_a     10.59073
_cell_length_b     10.59073
_cell_length_c     3.34229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.88368
_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 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Cs1 Cs 0.37942 0.87942 0.00000 1.00000
  Cs2 Cs 0.87942 0.62058 0.00000 1.00000
  Cs3 Cs 0.62058 0.12058 0.00000 1.00000
  Cs4 Cs 0.12058 0.37942 0.00000 1.00000
  As1 As 0.17829 0.67829 0.50000 1.00000
  As2 As 0.67829 0.82171 0.50000 1.00000
  As3 As 0.82171 0.32171 0.50000 1.00000
  As4 As 0.32171 0.17829 0.50000 1.00000
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