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CsSnHgBr3

Alexandria ALEX

Alex-ID: agm005028601 · Space group: Cmcm (#63)

Basic Information

Formula
CsSnHgBr3
Alex-ID
agm005028601
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
616.99
ų
Cell a
8.6234
Å
Cell b
8.1241
Å
Cell c
9.6985
Å
α angle
114.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnHgBr3
Cs
2.00 · 16.7%
Sn
2.00 · 16.7%
Hg
2.00 · 16.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.9341
eV/atom
Corrected total energy
-31.6872
eV
Raw total energy
-31.6872
eV

Electronic Structure

Indirect band gap
2.6733
eV
Direct band gap
2.7853
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_372_spg63

Decomposition

CsSnBr3 Hg

Computed at

2022-07-25 14:54:49.410251

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: agm005028601).

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 agm005028601
data_agm005028601
_cell_length_a     8.62343
_cell_length_b     8.12414
_cell_length_c     9.69853
_cell_angle_alpha  114.76096
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       616.99260
_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 0.75000 0.37290 0.74580 1.00000
  Cs2 Cs 0.25000 0.62710 0.25420 1.00000
  Sn1 Sn 0.25000 0.99376 0.98751 1.00000
  Sn2 Sn 0.75000 0.00624 0.01249 1.00000
  Hg1 Hg 0.25000 0.35241 0.70482 1.00000
  Hg2 Hg 0.75000 0.64759 0.29518 1.00000
  Br1 Br 0.25000 0.14623 0.29246 1.00000
  Br2 Br 0.00000 0.25773 1.00000 1.00000
  Br3 Br 0.50000 0.74227 0.00000 1.00000
  Br4 Br 0.50000 0.25773 1.00000 1.00000
  Br5 Br 0.00000 0.74227 0.00000 1.00000
  Br6 Br 0.75000 0.85377 0.70754 1.00000
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