Navigation

HEAS Data Platform · Materials Science Database

HgGeH6

Alexandria ALEX

Alex-ID: agm079286558 · Space group: R3m (#160)

Basic Information

Formula
HgGeH6
Alex-ID
agm079286558
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
125.20
ų
Cell a
5.1296
Å
Cell b
5.1916
Å
Cell c
5.2230
Å
α angle
74.31
°
β angle
73.71
°
γ angle
73.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgGeH6
Hg
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
0.0976
eV/atom
Corrected total energy
-23.6363
eV
Raw total energy
-23.6363
eV

Electronic Structure

Indirect band gap
4.5037
eV
Direct band gap
4.8214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_46_spg2

Decomposition

GeH8 Ge HgH4

Computed at

2025-06-26 07:54:10

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: agm079286558).

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 agm079286558
data_agm079286558
_cell_length_a     5.12964
_cell_length_b     5.19157
_cell_length_c     5.22305
_cell_angle_alpha  74.31259
_cell_angle_beta   73.71122
_cell_angle_gamma  73.44053
_cell_volume       125.20194
_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 0.16332 0.04241 0.16898 1.00000
  Ge1 Ge 0.75205 0.62445 0.74842 1.00000
  H1 H 0.66018 0.53746 0.05939 1.00000
  H2 H 0.31586 0.19019 0.31353 1.00000
  H3 H 0.07093 0.53669 0.66294 1.00000
  H4 H 0.01005 0.89363 0.02374 1.00000
  H5 H 0.65996 0.93810 0.66397 1.00000
  H6 H 0.61764 0.48706 0.60904 1.00000
Get direct link