Rb2AsH4S3O2
Alexandria ALEXAlex-ID: agm006290747 · Space group: Cmce (#64)
Basic Information
Formula
Rb2AsH4S3O2
Alex-ID
agm006290747
Elements
5
Sites
48
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
964.91
ų
Cell a
8.8641
Å
Cell b
8.8641
Å
Cell c
12.3951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.80
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2AsH4S3O2
Rb
8.00 · 16.7%
As
4.00 · 8.3%
H
16.00 · 33.3%
S
12.00 · 25.0%
O
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0179
eV/atom
Formation energy
-1.2414
eV/atom
Corrected total energy
-226.9569
eV
Raw total energy
-213.3771
eV
Electronic Structure
Indirect band gap
1.6085
eV
Direct band gap
1.7104
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E4_7_spg64
Decomposition
Rb3AsS4 H2O RbAsS2
Computed at
2025-02-26 19:23:23
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: agm006290747).
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 agm006290747
data_agm006290747
_cell_length_a 8.86411
_cell_length_b 8.86411
_cell_length_c 12.39514
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.79599
_cell_volume 964.91428
_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 0.47349 0.52651 0.14397 1.00000
Rb2 Rb 0.02651 0.97349 0.64397 1.00000
Rb3 Rb 0.97349 0.02651 0.35603 1.00000
Rb4 Rb 0.52651 0.47349 0.85603 1.00000
Rb5 Rb 0.92877 0.57123 0.25000 1.00000
Rb6 Rb 0.57123 0.92877 0.75000 1.00000
Rb7 Rb 0.07123 0.42877 0.75000 1.00000
Rb8 Rb 0.42877 0.07123 0.25000 1.00000
As1 As 0.41352 0.58648 0.45472 1.00000
As2 As 0.08648 0.91352 0.95472 1.00000
As3 As 0.91352 0.08648 0.04528 1.00000
As4 As 0.58648 0.41352 0.54528 1.00000
H1 H 0.90203 0.67082 0.50806 1.00000
H2 H 0.59797 0.82918 0.00806 1.00000
H3 H 0.82918 0.59797 0.99194 1.00000
H4 H 0.67082 0.90203 0.49194 1.00000
H5 H 0.09797 0.32918 0.49194 1.00000
H6 H 0.40203 0.17082 0.99194 1.00000
H7 H 0.17082 0.40203 0.00806 1.00000
H8 H 0.32918 0.09797 0.50806 1.00000
H9 H 0.07958 0.69740 0.49254 1.00000
H10 H 0.42042 0.80260 0.99254 1.00000
H11 H 0.80260 0.42042 0.00746 1.00000
H12 H 0.69740 0.07958 0.50746 1.00000
H13 H 0.92042 0.30260 0.50746 1.00000
H14 H 0.57958 0.19740 0.00746 1.00000
H15 H 0.19740 0.57958 0.99254 1.00000
H16 H 0.30260 0.92042 0.49254 1.00000
S1 S 0.25415 0.43389 0.35868 1.00000
S2 S 0.24585 0.06611 0.85868 1.00000
S3 S 0.06611 0.24585 0.14132 1.00000
S4 S 0.43389 0.25415 0.64132 1.00000
S5 S 0.74585 0.56611 0.64132 1.00000
S6 S 0.75415 0.93389 0.14132 1.00000
S7 S 0.93389 0.75415 0.85868 1.00000
S8 S 0.56611 0.74585 0.35868 1.00000
S9 S 0.19482 0.80518 0.08715 1.00000
S10 S 0.30518 0.69482 0.58715 1.00000
S11 S 0.69482 0.30518 0.41285 1.00000
S12 S 0.80518 0.19482 0.91285 1.00000
O1 O 0.98391 0.72693 0.46285 1.00000
O2 O 0.51609 0.77307 0.96285 1.00000
O3 O 0.77307 0.51609 0.03715 1.00000
O4 O 0.72693 0.98391 0.53715 1.00000
O5 O 0.01609 0.27307 0.53715 1.00000
O6 O 0.48391 0.22693 0.03715 1.00000
O7 O 0.22693 0.48391 0.96285 1.00000
O8 O 0.27307 0.01609 0.46285 1.00000
