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Hg5H2I3

Alexandria ALEX

Alex-ID: agm005605665 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Hg5H2I3
Alex-ID
agm005605665
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
647.01
ų
Cell a
7.3301
Å
Cell b
11.7324
Å
Cell c
8.9872
Å
α angle
98.61
°
β angle
62.72
°
γ angle
109.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5H2I3
Hg
10.00 · 50.0%
H
4.00 · 20.0%
I
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-0.0168
eV/atom
Corrected total energy
-26.2041
eV
Raw total energy
-26.2041
eV

Electronic Structure

Indirect band gap
0.6884
eV
Direct band gap
0.7082
eV
DOS at Fermi level
-0.1964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_243_spg2

Decomposition

HgHI Hg HgI

Computed at

2023-06-24 18:20:09.513544

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: agm005605665).

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 agm005605665
data_agm005605665
_cell_length_a     7.33013
_cell_length_b     11.73237
_cell_length_c     8.98725
_cell_angle_alpha  98.60554
_cell_angle_beta   62.72496
_cell_angle_gamma  109.63617
_cell_volume       647.00926
_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 0.70326 0.14594 0.98227 1.00000
  Hg2 Hg 0.31264 0.02868 0.28188 1.00000
  Hg3 Hg 0.29674 0.85406 0.01773 1.00000
  Hg4 Hg 0.68736 0.97132 0.71812 1.00000
  Hg5 Hg 0.15584 0.60075 0.86828 1.00000
  Hg6 Hg 0.84416 0.39925 0.13172 1.00000
  Hg7 Hg 0.90824 0.63977 0.42122 1.00000
  Hg8 Hg 0.09176 0.36023 0.57878 1.00000
  Hg9 Hg 0.50265 0.24959 0.45178 1.00000
  Hg10 Hg 0.49735 0.75041 0.54822 1.00000
  H1 H 0.04158 0.71248 0.23707 1.00000
  H2 H 0.34724 0.20353 0.72557 1.00000
  H3 H 0.95842 0.28752 0.76293 1.00000
  H4 H 0.65276 0.79647 0.27443 1.00000
  I1 I 0.67632 0.50394 0.70401 1.00000
  I2 I 0.10820 0.88536 0.60496 1.00000
  I3 I 0.32368 0.49606 0.29599 1.00000
  I4 I 0.89180 0.11464 0.39504 1.00000
  I5 I 0.23725 0.18151 0.93421 1.00000
  I6 I 0.76275 0.81849 0.06579 1.00000
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