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Sn2Hg3Br4

Alexandria ALEX

Alex-ID: agm005673487 · Space group: C2/c (#15)

Basic Information

Formula
Sn2Hg3Br4
Alex-ID
agm005673487
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
726.04
ų
Cell a
6.0517
Å
Cell b
12.2597
Å
Cell c
12.2597
Å
α angle
88.98
°
β angle
115.44
°
γ angle
115.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Hg3Br4
Sn
4.00 · 22.2%
Hg
6.00 · 33.3%
Br
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.4455
eV/atom
Corrected total energy
-39.5791
eV
Raw total energy
-39.5791
eV

Electronic Structure

Indirect band gap
0.9774
eV
Direct band gap
1.1902
eV
DOS at Fermi level
-0.0158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_755_spg15

Decomposition

Hg SnBr2

Computed at

2023-06-30 22:59:13.725833

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: agm005673487).

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 agm005673487
data_agm005673487
_cell_length_a     6.05171
_cell_length_b     12.25971
_cell_length_c     12.25971
_cell_angle_alpha  88.97567
_cell_angle_beta   115.44280
_cell_angle_gamma  115.44282
_cell_volume       726.03893
_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 0.48359 0.15119 0.41811 1.00000
  Sn2 Sn 0.01641 0.58189 0.84881 1.00000
  Sn3 Sn 0.51641 0.84881 0.58189 1.00000
  Sn4 Sn 0.98359 0.41811 0.15119 1.00000
  Hg1 Hg 0.06570 0.07511 0.12973 1.00000
  Hg2 Hg 0.43430 0.87027 0.92489 1.00000
  Hg3 Hg 0.93430 0.92489 0.87027 1.00000
  Hg4 Hg 0.56570 0.12973 0.07511 1.00000
  Hg5 Hg 0.25000 0.55961 0.44039 1.00000
  Hg6 Hg 0.75000 0.44039 0.55961 1.00000
  Br1 Br 0.29014 0.89526 0.34270 1.00000
  Br2 Br 0.20986 0.65730 0.10474 1.00000
  Br3 Br 0.70986 0.10474 0.65730 1.00000
  Br4 Br 0.79014 0.34270 0.89526 1.00000
  Br5 Br 0.95035 0.21967 0.40092 1.00000
  Br6 Br 0.54965 0.59908 0.78033 1.00000
  Br7 Br 0.04965 0.78033 0.59908 1.00000
  Br8 Br 0.45035 0.40092 0.21967 1.00000
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