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Rb2HgGeI6

Alexandria ALEX

Alex-ID: agm004921926 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Rb2HgGeI6
Alex-ID
agm004921926
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
519.55
ų
Cell a
8.5184
Å
Cell b
8.5189
Å
Cell c
9.6203
Å
α angle
63.72
°
β angle
63.73
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HgGeI6
Rb
2.00 · 20.0%
Hg
1.00 · 10.0%
Ge
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.7643
eV/atom
Corrected total energy
-23.8575
eV
Raw total energy
-23.8575
eV

Electronic Structure

Indirect band gap
1.7398
eV
Direct band gap
1.8437
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_597_spg146

Decomposition

Rb2HgI4 GeI2

Computed at

2022-07-23 10:44:39.204033

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: agm004921926).

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 agm004921926
data_agm004921926
_cell_length_a     8.51843
_cell_length_b     8.51892
_cell_length_c     9.62030
_cell_angle_alpha  63.71552
_cell_angle_beta   63.72637
_cell_angle_gamma  59.98466
_cell_volume       519.54590
_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
  Rb1 Rb 0.52589 0.52601 0.42209 1.00000
  Rb2 Rb 0.04195 0.04168 0.87435 1.00000
  Hg1 Hg 0.25936 0.25952 0.22215 1.00000
  Ge1 Ge 0.80925 0.80919 0.57188 1.00000
  I1 I 0.61162 0.17083 0.23815 1.00000
  I2 I 0.17082 0.98000 0.23802 1.00000
  I3 I 0.97958 0.61170 0.23822 1.00000
  I4 I 0.51563 0.67874 0.73681 1.00000
  I5 I 0.67897 0.06841 0.73672 1.00000
  I6 I 0.06853 0.51551 0.73682 1.00000
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