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Hg4H3I2

Alexandria ALEX

Alex-ID: agm005671436 · Space group: C2/m (#12)

Basic Information

Formula
Hg4H3I2
Alex-ID
agm005671436
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
502.79
ų
Cell a
23.2926
Å
Cell b
15.8660
Å
Cell c
15.8660
Å
α angle
16.16
°
β angle
19.62
°
γ angle
19.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4H3I2
Hg
8.00 · 44.4%
H
6.00 · 33.3%
I
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
0.0754
eV/atom
Corrected total energy
-27.1698
eV
Raw total energy
-27.1698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
1.5661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1031_spg12

Decomposition

HgHI HgH4 Hg

Computed at

2023-07-01 04:58:17.387254

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: agm005671436).

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 agm005671436
data_agm005671436
_cell_length_a     23.29255
_cell_length_b     15.86599
_cell_length_c     15.86603
_cell_angle_alpha  16.16069
_cell_angle_beta   19.62454
_cell_angle_gamma  19.62467
_cell_volume       502.79161
_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 0.52357 0.70372 0.20373 1.00000
  Hg2 Hg 0.97643 0.79627 0.29628 1.00000
  Hg3 Hg 0.47643 0.29628 0.79627 1.00000
  Hg4 Hg 0.02357 0.20373 0.70372 1.00000
  Hg5 Hg 0.99875 0.06779 0.56765 1.00000
  Hg6 Hg 0.50126 0.43236 0.93220 1.00000
  Hg7 Hg 0.00125 0.93221 0.43235 1.00000
  Hg8 Hg 0.49874 0.56764 0.06780 1.00000
  H1 H 0.72388 0.39323 0.89333 1.00000
  H2 H 0.77611 0.10667 0.60678 1.00000
  H3 H 0.27612 0.60677 0.10667 1.00000
  H4 H 0.22389 0.89333 0.39322 1.00000
  H5 H 0.25000 0.74987 0.25013 1.00000
  H6 H 0.75000 0.25013 0.74987 1.00000
  I1 I 0.52304 0.12477 0.62491 1.00000
  I2 I 0.97696 0.37509 0.87523 1.00000
  I3 I 0.47696 0.87523 0.37509 1.00000
  I4 I 0.02304 0.62491 0.12477 1.00000
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