Rb3(Rh5S8)4
Alexandria ALEXAlex-ID: agm008106533 · Space group: P-1 (#2)
Basic Information
Formula
Rb3(Rh5S8)4
Alex-ID
agm008106533
Elements
3
Sites
55
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,138.28
ų
Cell a
8.8930
Å
Cell b
11.1774
Å
Cell c
13.8491
Å
α angle
111.82
°
β angle
100.62
°
γ angle
108.50
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3(Rh5S8)4
Rb
3.00 · 5.5%
Rh
20.00 · 36.4%
S
32.00 · 58.2%
Energy & Stability
Energy above hull
0.2366
eV/atom
Formation energy
-0.6742
eV/atom
Corrected total energy
-319.0915
eV
Raw total energy
-297.8608
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9455
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B20C32_4_spg2
Decomposition
Rb2(RhS2)3 Rh3S4 Rh2S3
Computed at
2024-08-05 14:13:25.721889
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: agm008106533).
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 agm008106533
data_agm008106533
_cell_length_a 8.89302
_cell_length_b 11.17744
_cell_length_c 13.84915
_cell_angle_alpha 111.81997
_cell_angle_beta 100.61899
_cell_angle_gamma 108.50289
_cell_volume 1138.27726
_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 0.32633 0.65672 0.81148 1.00000
Rb2 Rb 0.00000 0.00000 0.50000 1.00000
Rb3 Rb 0.67367 0.34328 0.18852 1.00000
Rh1 Rh 0.94551 0.72329 0.21812 1.00000
Rh2 Rh 0.20496 0.51183 0.50277 1.00000
Rh3 Rh 0.45735 0.24361 0.73445 1.00000
Rh4 Rh 0.70371 0.99779 0.99656 1.00000
Rh5 Rh 0.79504 0.48817 0.49723 1.00000
Rh6 Rh 0.05449 0.27671 0.78188 1.00000
Rh7 Rh 0.29629 0.00221 0.00344 1.00000
Rh8 Rh 0.54265 0.75639 0.26555 1.00000
Rh9 Rh 0.70119 0.78228 0.62855 1.00000
Rh10 Rh 0.93243 0.54242 0.90224 1.00000
Rh11 Rh 0.20397 0.29013 0.14214 1.00000
Rh12 Rh 0.42604 0.03478 0.39551 1.00000
Rh13 Rh 0.06757 0.45758 0.09776 1.00000
Rh14 Rh 0.29881 0.21772 0.37145 1.00000
Rh15 Rh 0.57396 0.96522 0.60449 1.00000
Rh16 Rh 0.79603 0.70987 0.85786 1.00000
Rh17 Rh 0.11917 0.88531 0.12281 1.00000
Rh18 Rh 0.35853 0.58079 0.35936 1.00000
Rh19 Rh 0.64147 0.41921 0.64064 1.00000
Rh20 Rh 0.88083 0.11469 0.87719 1.00000
S1 S 0.91919 0.22498 0.06915 1.00000
S2 S 0.14200 0.96749 0.30876 1.00000
S3 S 0.42249 0.72815 0.55357 1.00000
S4 S 0.64201 0.48067 0.82439 1.00000
S5 S 0.85800 0.03251 0.69124 1.00000
S6 S 0.08081 0.77502 0.93085 1.00000
S7 S 0.35799 0.51933 0.17561 1.00000
S8 S 0.57751 0.27185 0.44643 1.00000
S9 S 0.17096 0.34775 0.32740 1.00000
S10 S 0.38250 0.05113 0.56315 1.00000
S11 S 0.71086 0.86661 0.82116 1.00000
S12 S 0.85265 0.52298 0.05162 1.00000
S13 S 0.61750 0.94887 0.43685 1.00000
S14 S 0.82904 0.65225 0.67260 1.00000
S15 S 0.14735 0.47702 0.94838 1.00000
S16 S 0.28914 0.13339 0.17884 1.00000
S17 S 0.64644 0.61620 0.44175 1.00000
S18 S 0.90535 0.40220 0.72016 1.00000
S19 S 0.15921 0.13684 0.95293 1.00000
S20 S 0.39587 0.88795 0.20990 1.00000
S21 S 0.09465 0.59780 0.27984 1.00000
S22 S 0.35356 0.38380 0.55825 1.00000
S23 S 0.60413 0.11205 0.79010 1.00000
S24 S 0.84079 0.86316 0.04707 1.00000
S25 S 0.72932 0.78277 0.15403 1.00000
S26 S 0.01056 0.59326 0.44512 1.00000
S27 S 0.24693 0.31488 0.67821 1.00000
S28 S 0.49722 0.06277 0.92554 1.00000
S29 S 0.98944 0.40674 0.55488 1.00000
S30 S 0.27068 0.21723 0.84597 1.00000
S31 S 0.50278 0.93723 0.07446 1.00000
S32 S 0.75307 0.68512 0.32179 1.00000
