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Ga4Hg2I5

Alexandria ALEX

Alex-ID: agm005656327 · Space group: C2/m (#12)

Basic Information

Formula
Ga4Hg2I5
Alex-ID
agm005656327
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.21
ų
Cell a
4.2801
Å
Cell b
9.5742
Å
Cell c
10.5374
Å
α angle
83.78
°
β angle
101.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4Hg2I5
Ga
4.00 · 36.4%
Hg
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.2374
eV/atom
Corrected total energy
-23.2007
eV
Raw total energy
-23.2007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_796_spg12

Decomposition

Ga2I3 Ga Hg

Computed at

2023-06-21 15:13:47.695935

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: agm005656327).

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 agm005656327
data_agm005656327
_cell_length_a     4.28008
_cell_length_b     9.57420
_cell_length_c     10.53736
_cell_angle_alpha  83.78091
_cell_angle_beta   101.71696
_cell_angle_gamma  90.00064
_cell_volume       420.21106
_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 0.38972 0.21203 0.77945 1.00000
  Ga2 Ga 0.04333 0.67549 0.08665 1.00000
  Ga3 Ga 0.61028 0.78797 0.22055 1.00000
  Ga4 Ga 0.95667 0.32451 0.91335 1.00000
  Hg1 Hg 0.29981 0.45755 0.59958 1.00000
  Hg2 Hg 0.70019 0.54245 0.40042 1.00000
  I1 I 0.91058 0.62454 0.82115 1.00000
  I2 I 0.08942 0.37546 0.17885 1.00000
  I3 I 0.81903 0.09771 0.63807 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.18097 0.90229 0.36193 1.00000
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