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CsSnPb

Alexandria ALEX

Alex-ID: agm005641399 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CsSnPb
Alex-ID
agm005641399
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
256.99
ų
Cell a
5.3594
Å
Cell b
5.3594
Å
Cell c
8.9470
Å
α angle
90.04
°
β angle
90.04
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnPb
Cs
2.00 · 33.3%
Sn
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.2218
eV/atom
Corrected total energy
-18.4662
eV
Raw total energy
-18.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
2.5761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

CsSn Cs4Pb9 Cs4Sn23

Computed at

2023-06-18 11:23:05.551185

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: agm005641399).

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 agm005641399
data_agm005641399
_cell_length_a     5.35939
_cell_length_b     5.35939
_cell_length_c     8.94699
_cell_angle_alpha  90.03954
_cell_angle_beta   90.03953
_cell_angle_gamma  90.05148
_cell_volume       256.98515
_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 0.25036 0.25036 0.33675 1.00000
  Cs2 Cs 0.74964 0.74964 0.66325 1.00000
  Sn1 Sn 0.75049 0.75049 0.19144 1.00000
  Sn2 Sn 0.24951 0.24951 0.80856 1.00000
  Pb1 Pb 0.74980 0.25020 0.00000 1.00000
  Pb2 Pb 0.25020 0.74980 1.00000 1.00000
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