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Cs2SnPb

Alexandria ALEX

Alex-ID: agm005495638 · Space group: I-42d (#122)

Basic Information

Formula
Cs2SnPb
Alex-ID
agm005495638
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
590.51
ų
Cell a
10.5575
Å
Cell b
10.5575
Å
Cell c
10.5575
Å
α angle
94.20
°
β angle
94.20
°
γ angle
148.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SnPb
Cs
4.00 · 50.0%
Sn
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3079
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-18.7076
eV
Raw total energy
-18.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0569
eV
DOS at Fermi level
5.0305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

CsSn CsPb

Computed at

2023-03-19 04:25:34.348341

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: agm005495638).

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 agm005495638
data_agm005495638
_cell_length_a     10.55748
_cell_length_b     10.55748
_cell_length_c     10.55748
_cell_angle_alpha  94.20415
_cell_angle_beta   94.20415
_cell_angle_gamma  148.58114
_cell_volume       590.51071
_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 0.70697 0.37500 0.83197 1.00000
  Cs2 Cs 0.54303 0.87500 0.16803 1.00000
  Cs3 Cs 0.12500 0.29303 0.66803 1.00000
  Cs4 Cs 0.62500 0.45697 0.33197 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
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