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Hg2(GeI2)3

Alexandria ALEX

Alex-ID: agm038106955 · Space group: P-31m (#162)

Basic Information

Formula
Hg2(GeI2)3
Alex-ID
agm038106955
Elements
3
Sites
11
Space group
P-31m (#162)
Crystal system
trigonal
Volume
491.80
ų
Cell a
7.4248
Å
Cell b
7.4248
Å
Cell c
10.3014
Å
α angle
89.83
°
β angle
90.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2(GeI2)3
Hg
2.00 · 18.2%
Ge
3.00 · 27.3%
I
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.2337
eV/atom
Corrected total energy
-26.4458
eV
Raw total energy
-26.4458
eV

Electronic Structure

Indirect band gap
1.7566
eV
Direct band gap
1.7566
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_230_spg12

Decomposition

GeI2 Hg

Computed at

2025-02-27 06:10:06

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: agm038106955).

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 agm038106955
data_agm038106955
_cell_length_a     7.42480
_cell_length_b     7.42480
_cell_length_c     10.30141
_cell_angle_alpha  89.82585
_cell_angle_beta   90.17415
_cell_angle_gamma  59.99936
_cell_volume       491.79704
_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 0.33116 0.33116 0.00000 1.00000
  Hg2 Hg 0.66884 0.66884 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.66669 0.66669 0.50000 1.00000
  Ge3 Ge 0.33331 0.33331 0.50000 1.00000
  I1 I 0.00149 0.66523 0.66996 1.00000
  I2 I 0.66809 0.33191 0.67003 1.00000
  I3 I 0.33477 0.99851 0.66996 1.00000
  I4 I 0.33191 0.66809 0.32997 1.00000
  I5 I 0.99851 0.33477 0.33004 1.00000
  I6 I 0.66523 0.00149 0.33004 1.00000
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