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Ga(HgI4)2

Alexandria ALEX

Alex-ID: agm005951817 · Space group: C2/m (#12)

Basic Information

Formula
Ga(HgI4)2
Alex-ID
agm005951817
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
559.22
ų
Cell a
7.1513
Å
Cell b
7.6166
Å
Cell c
12.2655
Å
α angle
106.32
°
β angle
90.00
°
γ angle
118.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(HgI4)2
I
8.00 · 72.7%
Hg
2.00 · 18.2%
Ga
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-0.1758
eV/atom
Corrected total energy
-18.0865
eV
Raw total energy
-18.0865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_802_spg12

Decomposition

GaI3 HgI2 I

Computed at

2023-10-19 10:04:08.560775

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: agm005951817).

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 agm005951817
data_agm005951817
_cell_length_a     7.15128
_cell_length_b     7.61665
_cell_length_c     12.26546
_cell_angle_alpha  106.31893
_cell_angle_beta   89.99999
_cell_angle_gamma  117.99868
_cell_volume       559.22424
_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 0.11414 0.72459 0.88288 1.00000
  I2 I 0.38955 0.27541 0.11712 1.00000
  I3 I 0.17140 0.34280 0.53488 1.00000
  I4 I 0.82860 0.65720 0.46512 1.00000
  I5 I 0.61045 0.72459 0.88288 1.00000
  I6 I 0.88586 0.27541 0.11712 1.00000
  I7 I 0.45560 0.91120 0.31785 1.00000
  I8 I 0.54440 0.08880 0.68215 1.00000
  Hg1 Hg 0.34290 0.68579 0.46655 1.00000
  Hg2 Hg 0.65710 0.31421 0.53345 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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