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Sn2Hg(SeI)2

Alexandria ALEX

Alex-ID: agm024262839 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sn2Hg(SeI)2
Alex-ID
agm024262839
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.82
ų
Cell a
8.2294
Å
Cell b
8.2294
Å
Cell c
8.5790
Å
α angle
62.53
°
β angle
117.47
°
γ angle
148.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Hg(SeI)2
Sn
2.00 · 28.6%
Hg
1.00 · 14.3%
Se
2.00 · 28.6%
I
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.3654
eV/atom
Corrected total energy
-21.0061
eV
Raw total energy
-21.0061
eV

Electronic Structure

Indirect band gap
0.9731
eV
Direct band gap
0.9731
eV
DOS at Fermi level
-0.0184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

SnI2 HgSe SnSe

Computed at

2025-04-19 04:48:22

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: agm024262839).

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 agm024262839
data_agm024262839
_cell_length_a     8.22936
_cell_length_b     8.22936
_cell_length_c     8.57900
_cell_angle_alpha  62.52952
_cell_angle_beta   117.47048
_cell_angle_gamma  148.58274
_cell_volume       265.81577
_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 0.76079 0.23921 0.76699 1.00000
  Sn2 Sn 0.23921 0.76079 0.23301 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.83475 0.16525 0.47161 1.00000
  Se2 Se 0.16525 0.83475 0.52839 1.00000
  I1 I 0.39185 0.60815 0.11184 1.00000
  I2 I 0.60815 0.39185 0.88816 1.00000
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