Rb2Hg3SI6
Alexandria ALEXAlex-ID: agm071512876 · Space group: P4_332 (#212)
Basic Information
Formula
Rb2Hg3SI6
Alex-ID
agm071512876
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,309.17
ų
Cell a
13.2176
Å
Cell b
13.2176
Å
Cell c
13.2176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg3SI6
Rb
8.00 · 16.7%
Hg
12.00 · 25.0%
S
4.00 · 8.3%
I
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0812
eV/atom
Formation energy
-0.6399
eV/atom
Corrected total energy
-96.5007
eV
Raw total energy
-93.8468
eV
Electronic Structure
Indirect band gap
0.9998
eV
Direct band gap
0.9998
eV
DOS at Fermi level
-0.0882
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_634_spg212
Decomposition
Hg3(SI)2 Rb2HgI4 HgI2
Computed at
2024-09-13 02:40:48.318560
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: agm071512876).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071512876
data_agm071512876
_cell_length_a 13.21758
_cell_length_b 13.21758
_cell_length_c 13.21758
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2309.16868
_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 0.33222 0.33222 0.33222 1.00000
Rb2 Rb 0.16778 0.66778 0.83222 1.00000
Rb3 Rb 0.66778 0.83222 0.16778 1.00000
Rb4 Rb 0.83222 0.16778 0.66778 1.00000
Rb5 Rb 0.58222 0.08222 0.41778 1.00000
Rb6 Rb 0.91778 0.91778 0.91778 1.00000
Rb7 Rb 0.08222 0.41778 0.58222 1.00000
Rb8 Rb 0.41778 0.58222 0.08222 1.00000
Hg1 Hg 0.12500 0.74259 0.50741 1.00000
Hg2 Hg 0.37500 0.25741 0.00741 1.00000
Hg3 Hg 0.87500 0.24259 0.99259 1.00000
Hg4 Hg 0.62500 0.75741 0.49259 1.00000
Hg5 Hg 0.50741 0.12500 0.74259 1.00000
Hg6 Hg 0.00741 0.37500 0.25741 1.00000
Hg7 Hg 0.99259 0.87500 0.24259 1.00000
Hg8 Hg 0.49259 0.62500 0.75741 1.00000
Hg9 Hg 0.74259 0.50741 0.12500 1.00000
Hg10 Hg 0.25741 0.00741 0.37500 1.00000
Hg11 Hg 0.24259 0.99259 0.87500 1.00000
Hg12 Hg 0.75741 0.49259 0.62500 1.00000
S1 S 0.62500 0.62500 0.62500 1.00000
S2 S 0.87500 0.37500 0.12500 1.00000
S3 S 0.37500 0.12500 0.87500 1.00000
S4 S 0.12500 0.87500 0.37500 1.00000
I1 I 0.57910 0.28850 0.62585 1.00000
I2 I 0.92090 0.71150 0.12585 1.00000
I3 I 0.42090 0.78850 0.87415 1.00000
I4 I 0.07910 0.21150 0.37415 1.00000
I5 I 0.62585 0.57910 0.28850 1.00000
I6 I 0.12585 0.92090 0.71150 1.00000
I7 I 0.87415 0.42090 0.78850 1.00000
I8 I 0.37415 0.07910 0.21150 1.00000
I9 I 0.28850 0.62585 0.57910 1.00000
I10 I 0.71150 0.12585 0.92090 1.00000
I11 I 0.78850 0.87415 0.42090 1.00000
I12 I 0.21150 0.37415 0.07910 1.00000
I13 I 0.53850 0.32910 0.12415 1.00000
I14 I 0.96150 0.67090 0.62415 1.00000
I15 I 0.03850 0.17090 0.87585 1.00000
I16 I 0.46150 0.82910 0.37585 1.00000
I17 I 0.82910 0.37585 0.46150 1.00000
I18 I 0.17090 0.87585 0.03850 1.00000
I19 I 0.67090 0.62415 0.96150 1.00000
I20 I 0.32910 0.12415 0.53850 1.00000
I21 I 0.87585 0.03850 0.17090 1.00000
I22 I 0.37585 0.46150 0.82910 1.00000
I23 I 0.12415 0.53850 0.32910 1.00000
I24 I 0.62415 0.96150 0.67090 1.00000
