Navigation

HEAS Data Platform · Materials Science Database

Sn2Pb(BrO)2

Alexandria ALEX

Alex-ID: agm004544360 · Space group: C2/m (#12)

Basic Information

Formula
Sn2Pb(BrO)2
Alex-ID
agm004544360
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.05
ų
Cell a
3.8924
Å
Cell b
7.1512
Å
Cell c
7.5722
Å
α angle
73.88
°
β angle
75.11
°
γ angle
74.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Pb(BrO)2
Sn
2.00 · 28.6%
Pb
1.00 · 14.3%
Br
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-1.2464
eV/atom
Corrected total energy
-33.7011
eV
Raw total energy
-32.2966
eV

Electronic Structure

Indirect band gap
1.4624
eV
Direct band gap
1.6919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

PbBr2 SnO

Computed at

2022-06-22 23:36:16.955127

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: agm004544360).

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 agm004544360
data_agm004544360
_cell_length_a     3.89238
_cell_length_b     7.15124
_cell_length_c     7.57222
_cell_angle_alpha  73.88003
_cell_angle_beta   75.10686
_cell_angle_gamma  74.20791
_cell_volume       191.05466
_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 0.18215 0.43371 0.20199 1.00000
  Sn2 Sn 0.81785 0.56629 0.79801 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.56295 0.18377 0.69033 1.00000
  Br2 Br 0.43705 0.81623 0.30967 1.00000
  O1 O 0.20820 0.64751 0.93609 1.00000
  O2 O 0.79180 0.35249 0.06391 1.00000
Get direct link