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Sn(HgSe)2

Alexandria ALEX

Alex-ID: agm012724029 · Space group: Cmcm (#63)

Basic Information

Formula
Sn(HgSe)2
Alex-ID
agm012724029
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.68
ų
Cell a
4.3756
Å
Cell b
4.3756
Å
Cell c
20.1431
Å
α angle
69.79
°
β angle
69.79
°
γ angle
53.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(HgSe)2
Sn
2.00 · 20.0%
Hg
4.00 · 40.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.1651
eV/atom
Corrected total energy
-25.0625
eV
Raw total energy
-25.0625
eV

Electronic Structure

Indirect band gap
0.1872
eV
Direct band gap
0.2974
eV
DOS at Fermi level
0.9069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_31_spg36

Decomposition

HgSe Hg SnSe

Computed at

2024-07-06 01:18:56.255197

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: agm012724029).

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 agm012724029
data_agm012724029
_cell_length_a     4.37555
_cell_length_b     4.37555
_cell_length_c     20.14307
_cell_angle_alpha  69.78506
_cell_angle_beta   69.78506
_cell_angle_gamma  53.73953
_cell_volume       286.68475
_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 0.95223 0.95223 0.25013 1.00000
  Sn2 Sn 0.04777 0.04777 0.74987 1.00000
  Hg1 Hg 0.16149 0.16149 0.44182 1.00000
  Hg2 Hg 0.54449 0.54449 0.05833 1.00000
  Hg3 Hg 0.83851 0.83851 0.55818 1.00000
  Hg4 Hg 0.45551 0.45551 0.94167 1.00000
  Se1 Se 0.49313 0.49313 0.65333 1.00000
  Se2 Se 0.69949 0.69949 0.15346 1.00000
  Se3 Se 0.50687 0.50687 0.34667 1.00000
  Se4 Se 0.30051 0.30051 0.84654 1.00000
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