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Si2Hg2Se5

Alexandria ALEX

Alex-ID: agm008693501 · Space group: P1 (#1)

Basic Information

Formula
Si2Hg2Se5
Alex-ID
agm008693501
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
574.79
ų
Cell a
5.9828
Å
Cell b
10.2618
Å
Cell c
9.7510
Å
α angle
88.47
°
β angle
88.93
°
γ angle
106.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Hg2Se5
Si
4.00 · 22.2%
Hg
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.3056
eV/atom
Corrected total energy
-63.5424
eV
Raw total energy
-63.5424
eV

Electronic Structure

Indirect band gap
1.8141
eV
Direct band gap
1.8427
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1990_spg1

Decomposition

HgSe Hg SiSe2

Computed at

2024-04-24 03:12:40.488372

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: agm008693501).

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 agm008693501
data_agm008693501
_cell_length_a     5.98276
_cell_length_b     10.26176
_cell_length_c     9.75100
_cell_angle_alpha  88.47307
_cell_angle_beta   88.93443
_cell_angle_gamma  106.08872
_cell_volume       574.78766
_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
  Si1 Si 0.87509 0.87414 0.71310 1.00000
  Si2 Si 0.11295 0.23736 0.24540 1.00000
  Si3 Si 0.26795 0.63846 0.78425 1.00000
  Si4 Si 0.61311 0.23911 0.24582 1.00000
  Hg1 Hg 0.26437 0.65298 0.17644 1.00000
  Hg2 Hg 0.63196 0.36807 0.73160 1.00000
  Hg3 Hg 0.90027 0.20671 0.78189 1.00000
  Hg4 Hg 0.47685 0.77987 0.39296 1.00000
  Se1 Se 0.14555 0.03818 0.81878 1.00000
  Se2 Se 0.35022 0.49278 0.62903 1.00000
  Se3 Se 0.03149 0.54192 0.96765 1.00000
  Se4 Se 0.80151 0.10472 0.13055 1.00000
  Se5 Se 0.58203 0.78911 0.88008 1.00000
  Se6 Se 0.30387 0.12151 0.38595 1.00000
  Se7 Se 0.92428 0.37250 0.36131 1.00000
  Se8 Se 0.04351 0.71456 0.62230 1.00000
  Se9 Se 0.42409 0.35814 0.10594 1.00000
  Se10 Se 0.75090 0.96986 0.52696 1.00000
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