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SnPbSeCl2

Alexandria ALEX

Alex-ID: agm005014700 · Space group: Cmcm (#63)

Basic Information

Formula
SnPbSeCl2
Alex-ID
agm005014700
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.74
ų
Cell a
4.1712
Å
Cell b
6.9378
Å
Cell c
10.9323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPbSeCl2
Sn
2.00 · 20.0%
Pb
2.00 · 20.0%
Se
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-1.0162
eV/atom
Corrected total energy
-37.5811
eV
Raw total energy
-37.5811
eV

Electronic Structure

Indirect band gap
0.9427
eV
Direct band gap
1.4208
eV
DOS at Fermi level
-0.0283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

PbCl2 SnSe

Computed at

2022-07-04 03:47:51.834460

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: agm005014700).

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 agm005014700
data_agm005014700
_cell_length_a     4.17121
_cell_length_b     6.93784
_cell_length_c     10.93229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.49444
_cell_volume       301.73812
_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
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.26616 0.53232 0.75000 1.00000
  Pb2 Pb 0.73384 0.46768 0.25000 1.00000
  Se1 Se 0.91306 0.82613 0.75000 1.00000
  Se2 Se 0.08694 0.17387 0.25000 1.00000
  Cl1 Cl 0.64294 0.28588 0.56156 1.00000
  Cl2 Cl 0.35706 0.71412 0.43844 1.00000
  Cl3 Cl 0.35706 0.71412 0.06156 1.00000
  Cl4 Cl 0.64294 0.28588 0.93844 1.00000
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