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SnPbSeBr2

Alexandria ALEX

Alex-ID: agm005014668 · Space group: Cmcm (#63)

Basic Information

Formula
SnPbSeBr2
Alex-ID
agm005014668
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
329.32
ų
Cell a
4.3050
Å
Cell b
7.3655
Å
Cell c
10.8598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPbSeBr2
Sn
2.00 · 20.0%
Pb
2.00 · 20.0%
Se
2.00 · 20.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.6533
eV/atom
Corrected total energy
-35.6285
eV
Raw total energy
-35.6285
eV

Electronic Structure

Indirect band gap
0.9482
eV
Direct band gap
1.1750
eV
DOS at Fermi level
-0.0253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

PbBr2 SnSe

Computed at

2022-07-05 03:06:33.695144

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: agm005014668).

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 agm005014668
data_agm005014668
_cell_length_a     4.30503
_cell_length_b     7.36555
_cell_length_c     10.85981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.99215
_cell_volume       329.31969
_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 0.28503 0.57005 0.75000 1.00000
  Pb2 Pb 0.71497 0.42995 0.25000 1.00000
  Se1 Se 0.91867 0.83733 0.75000 1.00000
  Se2 Se 0.08133 0.16267 0.25000 1.00000
  Br1 Br 0.64548 0.29095 0.55760 1.00000
  Br2 Br 0.35452 0.70905 0.44240 1.00000
  Br3 Br 0.35452 0.70905 0.05760 1.00000
  Br4 Br 0.64548 0.29095 0.94240 1.00000
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