Rb2Si3HgS8
Alexandria ALEXAlex-ID: agm011663260 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Rb2Si3HgS8
Alex-ID
agm011663260
Elements
4
Sites
56
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,624.60
ų
Cell a
7.3900
Å
Cell b
13.1342
Å
Cell c
16.7378
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2Si3HgS8
Rb
8.00 · 14.3%
Si
12.00 · 21.4%
Hg
4.00 · 7.1%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2105
eV/atom
Corrected total energy
-274.1247
eV
Raw total energy
-252.8940
eV
Electronic Structure
Indirect band gap
2.5431
eV
Direct band gap
2.5431
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_133_spg4
Decomposition
Rb2Si3HgS8
Computed at
2024-12-20 15:23:20
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: agm011663260).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011663260
data_agm011663260
_cell_length_a 7.39000
_cell_length_b 13.13416
_cell_length_c 16.73782
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1624.59631
_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 0.24404 0.37165 0.55815 1.00000
Rb2 Rb 0.25596 0.62835 0.05815 1.00000
Rb3 Rb 0.74404 0.12835 0.44185 1.00000
Rb4 Rb 0.75596 0.87165 0.94185 1.00000
Rb5 Rb 0.71851 0.22077 0.84531 1.00000
Rb6 Rb 0.78149 0.77923 0.34531 1.00000
Rb7 Rb 0.21851 0.27923 0.15469 1.00000
Rb8 Rb 0.28149 0.72077 0.65469 1.00000
Si1 Si 0.96120 0.45955 0.34838 1.00000
Si2 Si 0.53880 0.54045 0.84838 1.00000
Si3 Si 0.46120 0.04045 0.65162 1.00000
Si4 Si 0.03880 0.95955 0.15162 1.00000
Si5 Si 0.76106 0.45455 0.02207 1.00000
Si6 Si 0.73894 0.54545 0.52207 1.00000
Si7 Si 0.26106 0.04545 0.97793 1.00000
Si8 Si 0.23894 0.95455 0.47793 1.00000
Si9 Si 0.77237 0.45757 0.67852 1.00000
Si10 Si 0.72763 0.54243 0.17852 1.00000
Si11 Si 0.27237 0.04243 0.32148 1.00000
Si12 Si 0.22763 0.95757 0.82148 1.00000
Hg1 Hg 0.03411 0.50942 0.85115 1.00000
Hg2 Hg 0.46589 0.49058 0.35115 1.00000
Hg3 Hg 0.53411 0.99058 0.14885 1.00000
Hg4 Hg 0.96589 0.00942 0.64885 1.00000
S1 S 0.99429 0.38686 0.73176 1.00000
S2 S 0.50571 0.61314 0.23176 1.00000
S3 S 0.49429 0.11314 0.26824 1.00000
S4 S 0.00571 0.88686 0.76824 1.00000
S5 S 0.48052 0.94115 0.75775 1.00000
S6 S 0.01948 0.05885 0.25775 1.00000
S7 S 0.98052 0.55885 0.24225 1.00000
S8 S 0.51948 0.44115 0.74225 1.00000
S9 S 0.23717 0.13611 0.65126 1.00000
S10 S 0.26283 0.86389 0.15126 1.00000
S11 S 0.73717 0.36389 0.34874 1.00000
S12 S 0.76283 0.63611 0.84874 1.00000
S13 S 0.69742 0.13073 0.64804 1.00000
S14 S 0.80258 0.86927 0.14804 1.00000
S15 S 0.19742 0.36927 0.35196 1.00000
S16 S 0.30258 0.63073 0.85196 1.00000
S17 S 0.50210 0.10656 0.02155 1.00000
S18 S 0.99790 0.89344 0.52155 1.00000
S19 S 0.00210 0.39344 0.97845 1.00000
S20 S 0.49790 0.60656 0.47845 1.00000
S21 S 0.47587 0.93074 0.55171 1.00000
S22 S 0.02413 0.06926 0.05171 1.00000
S23 S 0.97587 0.56926 0.44829 1.00000
S24 S 0.52413 0.43074 0.94829 1.00000
S25 S 0.72323 0.38796 0.56235 1.00000
S26 S 0.77677 0.61204 0.06235 1.00000
S27 S 0.22323 0.11204 0.43765 1.00000
S28 S 0.27677 0.88796 0.93765 1.00000
S29 S 0.69141 0.38684 0.13636 1.00000
S30 S 0.80859 0.61316 0.63636 1.00000
S31 S 0.19141 0.11316 0.86364 1.00000
S32 S 0.30859 0.88684 0.36364 1.00000
