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Hg8GeI6

Alexandria ALEX

Alex-ID: agm072396520 · Space group: P-1 (#2)

Basic Information

Formula
Hg8GeI6
Alex-ID
agm072396520
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
624.80
ų
Cell a
6.6632
Å
Cell b
8.0410
Å
Cell c
11.9853
Å
α angle
82.10
°
β angle
83.88
°
γ angle
97.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg8GeI6
Hg
8.00 · 53.3%
Ge
1.00 · 6.7%
I
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.1166
eV/atom
Corrected total energy
-18.5545
eV
Raw total energy
-18.5545
eV

Electronic Structure

Indirect band gap
0.8626
eV
Direct band gap
1.0701
eV
DOS at Fermi level
-0.0282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_711_spg1

Decomposition

GeI2 Hg HgI

Computed at

2024-10-06 17:22:51.947108

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: agm072396520).

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 agm072396520
data_agm072396520
_cell_length_a     6.66319
_cell_length_b     8.04104
_cell_length_c     11.98527
_cell_angle_alpha  82.09707
_cell_angle_beta   83.88140
_cell_angle_gamma  97.92936
_cell_volume       624.79731
_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 0.61235 0.97594 0.12887 1.00000
  Hg2 Hg 0.39258 0.01994 0.87370 1.00000
  Hg3 Hg 0.30709 0.56166 0.67173 1.00000
  Hg4 Hg 0.59097 0.41710 0.78056 1.00000
  Hg5 Hg 0.04815 0.76058 0.58824 1.00000
  Hg6 Hg 0.69006 0.43593 0.32784 1.00000
  Hg7 Hg 0.40803 0.58341 0.21945 1.00000
  Hg8 Hg 0.94891 0.23754 0.41186 1.00000
  Ge1 Ge 0.00392 0.00231 0.99996 1.00000
  I1 I 0.05982 0.66175 0.11451 1.00000
  I2 I 0.21147 0.16330 0.17634 1.00000
  I3 I 0.25909 0.16982 0.54669 1.00000
  I4 I 0.93948 0.34128 0.88680 1.00000
  I5 I 0.78795 0.83940 0.82139 1.00000
  I6 I 0.74014 0.83004 0.45205 1.00000
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