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Sn2Hg4Se5

Alexandria ALEX

Alex-ID: agm005683217 · Space group: R-3m (#166)

Basic Information

Formula
Sn2Hg4Se5
Alex-ID
agm005683217
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
316.43
ų
Cell a
4.2991
Å
Cell b
4.2991
Å
Cell c
19.9239
Å
α angle
83.81
°
β angle
83.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Hg4Se5
Sn
2.00 · 18.2%
Hg
4.00 · 36.4%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.1511
eV/atom
Corrected total energy
-28.5645
eV
Raw total energy
-28.5645
eV

Electronic Structure

Indirect band gap
0.0614
eV
Direct band gap
0.1787
eV
DOS at Fermi level
0.7272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_3_spg166

Decomposition

HgSe Hg SnSe

Computed at

2023-06-22 13:55:06.788214

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: agm005683217).

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 agm005683217
data_agm005683217
_cell_length_a     4.29914
_cell_length_b     4.29914
_cell_length_c     19.92393
_cell_angle_alpha  83.80633
_cell_angle_beta   83.80633
_cell_angle_gamma  60.00000
_cell_volume       316.42657
_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 0.13743 0.13743 0.58770 1.00000
  Sn2 Sn 0.86257 0.86257 0.41230 1.00000
  Hg1 Hg 0.68414 0.68414 0.94757 1.00000
  Hg2 Hg 0.58375 0.58375 0.24875 1.00000
  Hg3 Hg 0.41625 0.41625 0.75125 1.00000
  Hg4 Hg 0.31586 0.31586 0.05243 1.00000
  Se1 Se 0.77532 0.77532 0.67404 1.00000
  Se2 Se 0.62786 0.62786 0.11642 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  Se4 Se 0.37214 0.37214 0.88358 1.00000
  Se5 Se 0.22468 0.22468 0.32596 1.00000
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