Rb6As2H18Se8O9
Alexandria ALEXAlex-ID: agm006283702 · Space group: Pc (#7)
Basic Information
Formula
Rb6As2H18Se8O9
Alex-ID
agm006283702
Elements
5
Sites
86
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,640.12
ų
Cell a
8.2308
Å
Cell b
13.9716
Å
Cell c
14.2780
Å
α angle
92.69
°
β angle
90.00
°
γ angle
90.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb6As2H18Se8O9
Rb
12.00 · 14.0%
As
4.00 · 4.7%
H
36.00 · 41.9%
Se
16.00 · 18.6%
O
18.00 · 20.9%
Energy & Stability
Energy above hull
0.0232
eV/atom
Formation energy
-1.1526
eV/atom
Corrected total energy
-391.0562
eV
Raw total energy
-378.4150
eV
Electronic Structure
Indirect band gap
1.3306
eV
Direct band gap
1.3324
eV
DOS at Fermi level
-0.0106
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B6C8D9E18_0_spg7
Decomposition
Rb3AsSe4 H2O
Computed at
2025-01-31 02:02:27
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: agm006283702).
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 agm006283702
data_agm006283702
_cell_length_a 8.23080
_cell_length_b 13.97158
_cell_length_c 14.27799
_cell_angle_alpha 92.69022
_cell_angle_beta 89.99772
_cell_angle_gamma 90.00628
_cell_volume 1640.12223
_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 0.81187 0.06648 0.11059 1.00000
Rb2 Rb 0.31230 0.93145 0.39441 1.00000
Rb3 Rb 0.68763 0.93143 0.89440 1.00000
Rb4 Rb 0.18816 0.06646 0.61058 1.00000
Rb5 Rb 0.32438 0.18543 0.20192 1.00000
Rb6 Rb 0.81493 0.81485 0.30527 1.00000
Rb7 Rb 0.18495 0.81478 0.80527 1.00000
Rb8 Rb 0.67567 0.18536 0.70191 1.00000
Rb9 Rb 0.07979 0.50714 0.31123 1.00000
Rb10 Rb 0.58718 0.50665 0.15344 1.00000
Rb11 Rb 0.41286 0.50656 0.65342 1.00000
Rb12 Rb 0.92021 0.50703 0.81125 1.00000
As1 As 0.75901 0.24144 0.36768 1.00000
As2 As 0.25898 0.75554 0.13685 1.00000
As3 As 0.74098 0.75548 0.63684 1.00000
As4 As 0.24102 0.24142 0.86766 1.00000
H1 H 0.66273 0.19317 0.91396 1.00000
H2 H 0.16807 0.80693 0.59143 1.00000
H3 H 0.83186 0.80696 0.09144 1.00000
H4 H 0.33730 0.19318 0.41396 1.00000
H5 H 0.55741 0.30082 0.04388 1.00000
H6 H 0.05362 0.70019 0.46103 1.00000
H7 H 0.94627 0.70013 0.96103 1.00000
H8 H 0.44268 0.30075 0.54387 1.00000
H9 H 0.42134 0.05842 0.99754 1.00000
H10 H 0.92266 0.93984 0.50775 1.00000
H11 H 0.07730 0.93981 0.00777 1.00000
H12 H 0.57868 0.05839 0.49752 1.00000
H13 H 0.67558 0.29154 0.13292 1.00000
H14 H 0.17201 0.71050 0.37244 1.00000
H15 H 0.82791 0.71043 0.87243 1.00000
H16 H 0.32448 0.29146 0.63292 1.00000
H17 H 0.69568 0.58866 0.40172 1.00000
H18 H 0.21166 0.40840 0.08291 1.00000
H19 H 0.78842 0.40832 0.58297 1.00000
H20 H 0.30435 0.58861 0.90174 1.00000
H21 H 0.39875 0.99090 0.08161 1.00000
H22 H 0.89991 0.00751 0.42382 1.00000
H23 H 0.10006 0.00746 0.92381 1.00000
H24 H 0.60126 0.99085 0.58157 1.00000
H25 H 0.67048 0.48002 0.37425 1.00000
H26 H 0.18493 0.51881 0.10452 1.00000
H27 H 0.81514 0.51873 0.60458 1.00000
H28 H 0.32955 0.47997 0.87426 1.00000
H29 H 0.85025 0.18139 0.92727 1.00000
H30 H 0.35563 0.81696 0.57815 1.00000
H31 H 0.64430 0.81700 0.07816 1.00000
H32 H 0.14978 0.18139 0.42728 1.00000
H33 H 0.07882 0.40818 0.51038 1.00000
H34 H 0.92124 0.40818 0.01044 1.00000
H35 H 0.06623 0.51844 0.53521 1.00000
H36 H 0.93382 0.51845 0.03528 1.00000
Se1 Se 0.92100 0.26004 0.50485 1.00000
Se2 Se 0.42381 0.72934 0.00392 1.00000
Se3 Se 0.57611 0.72930 0.50392 1.00000
Se4 Se 0.07907 0.26004 0.00485 1.00000
Se5 Se 0.90853 0.28576 0.23581 1.00000
Se6 Se 0.40162 0.70804 0.26979 1.00000
Se7 Se 0.59829 0.70802 0.76978 1.00000
Se8 Se 0.09151 0.28575 0.73579 1.00000
Se9 Se 0.68084 0.07953 0.34412 1.00000
Se10 Se 0.18052 0.91711 0.16049 1.00000
Se11 Se 0.81941 0.91706 0.66050 1.00000
Se12 Se 0.31914 0.07952 0.84414 1.00000
Se13 Se 0.52060 0.33334 0.38536 1.00000
Se14 Se 0.01196 0.66785 0.12008 1.00000
Se15 Se 0.98798 0.66779 0.62008 1.00000
Se16 Se 0.47948 0.33331 0.88534 1.00000
O1 O 0.75025 0.14469 0.91062 1.00000
O2 O 0.25664 0.85471 0.59496 1.00000
O3 O 0.74331 0.85474 0.09497 1.00000
O4 O 0.24977 0.14470 0.41063 1.00000
O5 O 0.47497 0.03791 0.05563 1.00000
O6 O 0.97631 0.96057 0.44977 1.00000
O7 O 0.02366 0.96050 0.94977 1.00000
O8 O 0.52504 0.03786 0.55560 1.00000
O9 O 0.73061 0.53774 0.35602 1.00000
O10 O 0.24531 0.46263 0.12531 1.00000
O11 O 0.75476 0.46254 0.62538 1.00000
O12 O 0.26941 0.53769 0.85603 1.00000
O13 O 0.56094 0.29668 0.11286 1.00000
O14 O 0.05698 0.70672 0.39233 1.00000
O15 O 0.94293 0.70660 0.89232 1.00000
O16 O 0.43913 0.29658 0.61285 1.00000
O17 O 0.14199 0.46866 0.51065 1.00000
O18 O 0.85807 0.46865 0.01070 1.00000
