Rb4AsH5S3O16
Alexandria ALEXAlex-ID: agm006309372 · Space group: P-1 (#2)
Basic Information
Formula
Rb4AsH5S3O16
Alex-ID
agm006309372
Elements
5
Sites
58
Space group
P-1 (#2)
Crystal system
triclinic
Volume
923.20
ų
Cell a
9.1196
Å
Cell b
10.7006
Å
Cell c
11.3795
Å
α angle
73.28
°
β angle
67.31
°
γ angle
65.78
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4AsH5S3O16
Rb
8.00 · 13.8%
As
2.00 · 3.4%
H
10.00 · 17.2%
S
6.00 · 10.3%
O
32.00 · 55.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9922
eV/atom
Corrected total energy
-348.4122
eV
Raw total energy
-321.9582
eV
Electronic Structure
Indirect band gap
3.7899
eV
Direct band gap
3.7963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2242
μB
Additional Information
Prototype ID
AB3C4D5E16_4_spg2
Decomposition
Rb4AsH5S3O16
Computed at
2024-12-25 03:46:21
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: agm006309372).
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 agm006309372
data_agm006309372
_cell_length_a 9.11959
_cell_length_b 10.70056
_cell_length_c 11.37945
_cell_angle_alpha 73.28132
_cell_angle_beta 67.30583
_cell_angle_gamma 65.78102
_cell_volume 923.19909
_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 0.74318 0.02099 0.98539 1.00000
Rb2 Rb 0.77369 0.93108 0.40582 1.00000
Rb3 Rb 0.76807 0.45325 0.50435 1.00000
Rb4 Rb 0.23193 0.54675 0.49565 1.00000
Rb5 Rb 0.75137 0.57148 0.10051 1.00000
Rb6 Rb 0.25682 0.97901 0.01461 1.00000
Rb7 Rb 0.22631 0.06892 0.59418 1.00000
Rb8 Rb 0.24863 0.42852 0.89949 1.00000
As1 As 0.47099 0.31167 0.22140 1.00000
As2 As 0.52901 0.68833 0.77860 1.00000
H1 H 0.67633 0.75939 0.86413 1.00000
H2 H 0.80993 0.07590 0.65835 1.00000
H3 H 0.73996 0.23952 0.24350 1.00000
H4 H 0.32499 0.60187 0.15135 1.00000
H5 H 0.32367 0.24061 0.13587 1.00000
H6 H 0.19007 0.92410 0.34165 1.00000
H7 H 0.67501 0.39813 0.84865 1.00000
H8 H 0.26004 0.76048 0.75650 1.00000
H9 H 0.22146 0.27114 0.35835 1.00000
H10 H 0.77854 0.72886 0.64165 1.00000
S1 S 0.03361 0.20365 0.26943 1.00000
S2 S 0.96639 0.79635 0.73057 1.00000
S3 S 0.46178 0.82028 0.31756 1.00000
S4 S 0.94906 0.31151 0.81647 1.00000
S5 S 0.05094 0.68849 0.18353 1.00000
S6 S 0.53822 0.17972 0.68244 1.00000
O1 O 0.66678 0.19369 0.23335 1.00000
O2 O 0.55888 0.74836 0.89176 1.00000
O3 O 0.13964 0.70348 0.73485 1.00000
O4 O 0.04923 0.58689 0.12109 1.00000
O5 O 0.73327 0.16925 0.62667 1.00000
O6 O 0.45274 0.32654 0.63996 1.00000
O7 O 0.52920 0.52558 0.81345 1.00000
O8 O 0.93101 0.76552 0.62600 1.00000
O9 O 0.33322 0.80631 0.76665 1.00000
O10 O 0.94943 0.83213 0.14654 1.00000
O11 O 0.47755 0.91706 0.37698 1.00000
O12 O 0.54726 0.67346 0.36004 1.00000
O13 O 0.23812 0.69492 0.12714 1.00000
O14 O 0.83878 0.77055 0.85729 1.00000
O15 O 0.05057 0.16787 0.85346 1.00000
O16 O 0.16122 0.22945 0.14271 1.00000
O17 O 0.98652 0.35280 0.67562 1.00000
O18 O 0.52245 0.08294 0.62302 1.00000
O19 O 0.01348 0.64720 0.32438 1.00000
O20 O 0.68129 0.71161 0.63080 1.00000
O21 O 0.47080 0.47442 0.18655 1.00000
O22 O 0.95077 0.41311 0.87891 1.00000
O23 O 0.44112 0.25164 0.10824 1.00000
O24 O 0.95630 0.94370 0.70560 1.00000
O25 O 0.26673 0.83075 0.37333 1.00000
O26 O 0.49691 0.14302 0.82373 1.00000
O27 O 0.50309 0.85698 0.17627 1.00000
O28 O 0.06899 0.23448 0.37400 1.00000
O29 O 0.31871 0.28839 0.36920 1.00000
O30 O 0.86036 0.29652 0.26515 1.00000
O31 O 0.04370 0.05630 0.29440 1.00000
O32 O 0.76188 0.30508 0.87286 1.00000
