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In3Hg2Se

Alexandria ALEX

Alex-ID: agm005690719 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
In3Hg2Se
Alex-ID
agm005690719
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
675.36
ų
Cell a
7.5419
Å
Cell b
7.5419
Å
Cell c
13.2321
Å
α angle
101.45
°
β angle
101.45
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Hg2Se
In
12.00 · 50.0%
Hg
8.00 · 33.3%
Se
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.0942
eV/atom
Corrected total energy
-52.3455
eV
Raw total energy
-52.3455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
11.4465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2914_spg15

Decomposition

In Hg InSe

Computed at

2023-08-24 22:17:11.206582

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: agm005690719).

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 agm005690719
data_agm005690719
_cell_length_a     7.54187
_cell_length_b     7.54187
_cell_length_c     13.23209
_cell_angle_alpha  101.44956
_cell_angle_beta   101.44958
_cell_angle_gamma  107.66495
_cell_volume       675.36187
_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
  In1 In 0.15898 0.67509 0.83168 1.00000
  In2 In 0.67270 0.15659 0.83168 1.00000
  In3 In 0.09103 0.07491 0.66832 1.00000
  In4 In 0.57730 0.59341 0.66832 1.00000
  In5 In 0.01920 0.51920 0.50000 1.00000
  In6 In 0.48080 0.98080 0.50000 1.00000
  In7 In 0.40659 0.42270 0.33168 1.00000
  In8 In 0.92509 0.90897 0.33168 1.00000
  In9 In 0.84341 0.32730 0.16832 1.00000
  In10 In 0.32491 0.84102 0.16832 1.00000
  In11 In 0.23080 0.23080 0.00000 1.00000
  In12 In 0.76920 0.76920 1.00000 1.00000
  Hg1 Hg 0.00055 0.50055 0.00110 1.00000
  Hg2 Hg 0.41904 0.41904 0.83808 1.00000
  Hg3 Hg 0.83096 0.33096 0.66192 1.00000
  Hg4 Hg 0.24945 0.24945 0.49890 1.00000
  Hg5 Hg 0.75055 0.75055 0.50110 1.00000
  Hg6 Hg 0.66904 0.16904 0.33808 1.00000
  Hg7 Hg 0.58096 0.58096 0.16192 1.00000
  Hg8 Hg 0.49945 0.99945 0.99890 1.00000
  Se1 Se 0.91390 0.91390 0.82781 1.00000
  Se2 Se 0.33610 0.83610 0.67219 1.00000
  Se3 Se 0.16390 0.66390 0.32781 1.00000
  Se4 Se 0.08610 0.08610 0.17219 1.00000
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