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Ga3HgI8

Alexandria ALEX

Alex-ID: agm005995329 · Space group: C2/m (#12)

Basic Information

Formula
Ga3HgI8
Alex-ID
agm005995329
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
544.74
ų
Cell a
7.7845
Å
Cell b
7.7845
Å
Cell c
9.6405
Å
α angle
90.73
°
β angle
90.73
°
γ angle
68.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3HgI8
Ga
3.00 · 25.0%
Hg
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.3622
eV/atom
Corrected total energy
-26.1961
eV
Raw total energy
-26.1961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_37_spg12

Decomposition

GaI3 Hg GaI2

Computed at

2023-09-08 02:33:10.076541

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: agm005995329).

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 agm005995329
data_agm005995329
_cell_length_a     7.78447
_cell_length_b     7.78448
_cell_length_c     9.64049
_cell_angle_alpha  90.72566
_cell_angle_beta   90.72566
_cell_angle_gamma  68.84049
_cell_volume       544.74373
_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 0.63691 0.63691 0.25606 1.00000
  Ga2 Ga 0.36309 0.36309 0.74394 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.25212 0.72535 0.75208 1.00000
  I2 I 0.74432 0.74432 0.03316 1.00000
  I3 I 0.72535 0.25212 0.75208 1.00000
  I4 I 0.25604 0.25604 0.51651 1.00000
  I5 I 0.27465 0.74788 0.24792 1.00000
  I6 I 0.74396 0.74396 0.48349 1.00000
  I7 I 0.74788 0.27465 0.24792 1.00000
  I8 I 0.25568 0.25568 0.96684 1.00000
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