Hg3(HI4)2

Alexandria ALEX

Alex-ID: agm005647735 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Hg3(HI4)2

Alex-ID

agm005647735

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,344.30

Å³

Cell a

13.2499

Cell b

8.1749

Cell c

21.1838

α angle

90.06

β angle

90.00

γ angle

144.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hg3(HI4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0398

eV/atom

Formation energy

-0.1694

eV/atom

Corrected total energy

-44.3318

Raw total energy

-44.3318

Electronic Structure

Indirect band gap

2.0936

Direct band gap

2.1782

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_409_spg15

Decomposition

H6I HgI2 I

Computed at

2023-06-16 02:52:47.714261

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: agm005647735).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005647735
data_agm005647735
_cell_length_a     13.24990
_cell_length_b     8.17486
_cell_length_c     21.18384
_cell_angle_alpha  90.05907
_cell_angle_beta   89.99999
_cell_angle_gamma  144.13560
_cell_volume       1344.30323
_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 0.87454 1.00000 0.25000 1.00000
  Hg2 Hg 0.12546 0.00000 0.75000 1.00000
  Hg3 Hg 0.95895 0.43071 0.59284 1.00000
  Hg4 Hg 0.52824 0.56929 0.90716 1.00000
  Hg5 Hg 0.04105 0.56929 0.40716 1.00000
  Hg6 Hg 0.47176 0.43071 0.09284 1.00000
  H1 H 0.97317 0.43081 0.88915 1.00000
  H2 H 0.54236 0.56919 0.61085 1.00000
  H3 H 0.02683 0.56919 0.11085 1.00000
  H4 H 0.45764 0.43081 0.38915 1.00000
  I1 I 0.44122 0.67121 0.02602 1.00000
  I2 I 0.77001 0.32879 0.47398 1.00000
  I3 I 0.55878 0.32879 0.97398 1.00000
  I4 I 0.22999 0.67121 0.52602 1.00000
  I5 I 0.52993 0.32150 0.19401 1.00000
  I6 I 0.20843 0.67850 0.30599 1.00000
  I7 I 0.47007 0.67850 0.80599 1.00000
  I8 I 0.79157 0.32150 0.69401 1.00000
  I9 I 0.97238 0.18998 0.13199 1.00000
  I10 I 0.78240 0.81002 0.36801 1.00000
  I11 I 0.96800 0.22846 0.91044 1.00000
  I12 I 0.73953 0.77154 0.58956 1.00000
  I13 I 0.03200 0.77154 0.08956 1.00000
  I14 I 0.26047 0.22846 0.41044 1.00000
  I15 I 0.21760 0.18998 0.63199 1.00000
  I16 I 0.02762 0.81002 0.86801 1.00000

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