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SnHg2(SBr)2

Alexandria ALEX

Alex-ID: agm005259487 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SnHg2(SBr)2
Alex-ID
agm005259487
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,171.76
ų
Cell a
13.2595
Å
Cell b
10.1150
Å
Cell c
8.7946
Å
α angle
83.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHg2(SBr)2
Sn
4.00 · 14.3%
Hg
8.00 · 28.6%
S
8.00 · 28.6%
Br
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.5005
eV/atom
Corrected total energy
-79.3145
eV
Raw total energy
-74.0068
eV

Electronic Structure

Indirect band gap
1.9487
eV
Direct band gap
1.9920
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_472_spg14

Decomposition

SnHg2(SBr)2

Computed at

2023-05-12 17:48:43.183379

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: agm005259487).

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 agm005259487
data_agm005259487
_cell_length_a     13.25953
_cell_length_b     10.11505
_cell_length_c     8.79457
_cell_angle_alpha  83.41701
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1171.75801
_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 0.39593 0.28496 0.40028 1.00000
  Sn2 Sn 0.10407 0.28496 0.90028 1.00000
  Sn3 Sn 0.60407 0.71504 0.59972 1.00000
  Sn4 Sn 0.89593 0.71504 0.09972 1.00000
  Hg1 Hg 0.36359 0.35898 0.77466 1.00000
  Hg2 Hg 0.13641 0.35898 0.27466 1.00000
  Hg3 Hg 0.63641 0.64102 0.22534 1.00000
  Hg4 Hg 0.86359 0.64102 0.72534 1.00000
  Hg5 Hg 0.20607 0.76753 0.60112 1.00000
  Hg6 Hg 0.29393 0.76753 0.10112 1.00000
  Hg7 Hg 0.79393 0.23247 0.39888 1.00000
  Hg8 Hg 0.70607 0.23247 0.89888 1.00000
  S1 S 0.49448 0.27096 0.63130 1.00000
  S2 S 0.00552 0.27096 0.13130 1.00000
  S3 S 0.50552 0.72904 0.36870 1.00000
  S4 S 0.99448 0.72904 0.86870 1.00000
  S5 S 0.23304 0.45119 0.91401 1.00000
  S6 S 0.26696 0.45119 0.41401 1.00000
  S7 S 0.76696 0.54881 0.08599 1.00000
  S8 S 0.73304 0.54881 0.58599 1.00000
  Br1 Br 0.51500 0.33319 0.17505 1.00000
  Br2 Br 0.98500 0.33319 0.67505 1.00000
  Br3 Br 0.48500 0.66681 0.82495 1.00000
  Br4 Br 0.01500 0.66681 0.32495 1.00000
  Br5 Br 0.31569 0.06904 0.34888 1.00000
  Br6 Br 0.18431 0.06904 0.84888 1.00000
  Br7 Br 0.68431 0.93096 0.65112 1.00000
  Br8 Br 0.81569 0.93096 0.15112 1.00000
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