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InHg2Se

Alexandria ALEX

Alex-ID: agm002018946 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
InHg2Se
Alex-ID
agm002018946
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
518.45
ų
Cell a
8.2513
Å
Cell b
4.0828
Å
Cell c
17.2179
Å
α angle
90.00
°
β angle
116.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg2Se
Hg
8.00 · 50.0%
Se
4.00 · 25.0%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.1711
eV/atom
Corrected total energy
-30.6665
eV
Raw total energy
-30.6665
eV

Electronic Structure

Indirect band gap
0.5721
eV
Direct band gap
0.8729
eV
DOS at Fermi level
-0.0950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6507_spg12

Decomposition

Hg InSe

Computed at

2021-11-15 07:32:58

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: agm002018946).

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 agm002018946
data_agm002018946
_cell_length_a     8.25131
_cell_length_b     4.08282
_cell_length_c     17.21788
_cell_angle_alpha  90.00000
_cell_angle_beta   116.64420
_cell_angle_gamma  90.00000
_cell_volume       518.45049
_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
  Hg1 Hg 0.15224 0.00000 0.40200 1.00000
  Hg2 Hg 0.84776 0.00000 0.59800 1.00000
  Hg3 Hg 0.15224 0.50000 0.90200 1.00000
  Hg4 Hg 0.84776 0.50000 0.09800 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Hg6 Hg 0.00000 0.50000 0.50000 1.00000
  Hg7 Hg 0.50000 0.50000 0.50000 1.00000
  Hg8 Hg 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.72663 0.00000 0.77430 1.00000
  Se2 Se 0.27337 0.00000 0.22570 1.00000
  Se3 Se 0.72663 0.50000 0.27430 1.00000
  Se4 Se 0.27337 0.50000 0.72570 1.00000
  In1 In 0.46431 0.00000 0.83112 1.00000
  In2 In 0.53569 0.00000 0.16888 1.00000
  In3 In 0.46431 0.50000 0.33112 1.00000
  In4 In 0.53569 0.50000 0.66888 1.00000
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