Navigation

HEAS Data Platform · Materials Science Database

Hg3H9I2

Alexandria ALEX

Alex-ID: agm006200931 · Space group: P-1 (#2)

Basic Information

Formula
Hg3H9I2
Alex-ID
agm006200931
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.00
ų
Cell a
3.5061
Å
Cell b
4.0669
Å
Cell c
20.0506
Å
α angle
99.85
°
β angle
85.17
°
γ angle
119.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3H9I2
I
2.00 · 14.3%
Hg
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4041
eV/atom
Formation energy
0.2856
eV/atom
Corrected total energy
-29.3430
eV
Raw total energy
-29.3430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1121_spg2

Decomposition

H9I HgHI HgH4

Computed at

2024-02-07 12:14:53

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: agm006200931).

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 agm006200931
data_agm006200931
_cell_length_a     3.50613
_cell_length_b     4.06693
_cell_length_c     20.05063
_cell_angle_alpha  99.84549
_cell_angle_beta   85.16870
_cell_angle_gamma  119.57369
_cell_volume       244.99621
_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
  I1 I 0.99109 0.84276 0.82968 1.00000
  I2 I 0.00892 0.15724 0.17032 1.00000
  Hg1 Hg 0.23610 0.42534 0.42207 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.76390 0.57466 0.57792 1.00000
  H1 H 0.24312 0.87814 0.32196 1.00000
  H2 H 0.73560 0.92632 0.42375 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.26441 0.07369 0.57625 1.00000
  H5 H 0.79866 0.25223 0.71174 1.00000
  H6 H 0.20134 0.74776 0.28826 1.00000
  H7 H 0.75687 0.12186 0.67805 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
Get direct link