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Ga2Hg3I4

Alexandria ALEX

Alex-ID: agm005652041 · Space group: C2/c (#15)

Basic Information

Formula
Ga2Hg3I4
Alex-ID
agm005652041
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
775.05
ų
Cell a
12.5927
Å
Cell b
9.3980
Å
Cell c
9.3980
Å
α angle
78.70
°
β angle
122.96
°
γ angle
122.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Hg3I4
Ga
4.00 · 22.2%
Hg
6.00 · 33.3%
I
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.2736
eV/atom
Corrected total energy
-31.6095
eV
Raw total energy
-31.6095
eV

Electronic Structure

Indirect band gap
0.9642
eV
Direct band gap
1.0164
eV
DOS at Fermi level
-0.0429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_887_spg15

Decomposition

Hg GaI2

Computed at

2023-06-27 06:36:02.709652

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: agm005652041).

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 agm005652041
data_agm005652041
_cell_length_a     12.59269
_cell_length_b     9.39795
_cell_length_c     9.39796
_cell_angle_alpha  78.69956
_cell_angle_beta   122.96015
_cell_angle_gamma  122.95997
_cell_volume       775.05236
_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
  Ga1 Ga 0.29990 0.76631 0.64322 1.00000
  Ga2 Ga 0.20010 0.35678 0.23369 1.00000
  Ga3 Ga 0.70010 0.23369 0.35678 1.00000
  Ga4 Ga 0.79990 0.64322 0.76631 1.00000
  Hg1 Hg 0.86191 0.93430 0.64394 1.00000
  Hg2 Hg 0.63808 0.35606 0.06570 1.00000
  Hg3 Hg 0.13809 0.06570 0.35606 1.00000
  Hg4 Hg 0.36192 0.64394 0.93430 1.00000
  Hg5 Hg 0.25000 0.58643 0.41357 1.00000
  Hg6 Hg 0.75000 0.41357 0.58643 1.00000
  I1 I 0.51604 0.09461 0.72866 1.00000
  I2 I 0.98396 0.27134 0.90539 1.00000
  I3 I 0.48396 0.90539 0.27134 1.00000
  I4 I 0.01604 0.72866 0.09461 1.00000
  I5 I 0.06697 0.78536 0.57375 1.00000
  I6 I 0.43303 0.42625 0.21464 1.00000
  I7 I 0.93303 0.21464 0.42625 1.00000
  I8 I 0.56697 0.57375 0.78536 1.00000
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