Rb2W3SO12
Alexandria ALEXAlex-ID: agm011559983 · Space group: Pnma (#62)
Basic Information
Formula
Rb2W3SO12
Alex-ID
agm011559983
Elements
4
Sites
72
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,159.24
ų
Cell a
7.3263
Å
Cell b
12.2217
Å
Cell c
12.9467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2W3SO12
Rb
8.00 · 11.1%
W
12.00 · 16.7%
S
4.00 · 5.6%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0522
eV/atom
Formation energy
-2.1898
eV/atom
Corrected total energy
-575.3494
eV
Raw total energy
-486.7736
eV
Electronic Structure
Indirect band gap
2.4656
eV
Direct band gap
2.4693
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
AB2C3D12_27_spg14
Decomposition
Rb2S2O7 Rb(WO3)6 Rb2SO4 WS2
Computed at
2025-02-01 08:27:26
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: agm011559983).
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 agm011559983
data_agm011559983
_cell_length_a 7.32626
_cell_length_b 12.22175
_cell_length_c 12.94670
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1159.24435
_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 0.75000 0.43793 0.40379 1.00000
Rb2 Rb 0.25000 0.06207 0.90379 1.00000
Rb3 Rb 0.25000 0.56207 0.59621 1.00000
Rb4 Rb 0.75000 0.93793 0.09621 1.00000
Rb5 Rb 0.75000 0.07829 0.40768 1.00000
Rb6 Rb 0.25000 0.42171 0.90768 1.00000
Rb7 Rb 0.25000 0.92171 0.59232 1.00000
Rb8 Rb 0.75000 0.57829 0.09232 1.00000
W1 W 0.75000 0.77272 0.58725 1.00000
W2 W 0.25000 0.72728 0.08725 1.00000
W3 W 0.25000 0.22728 0.41275 1.00000
W4 W 0.75000 0.27272 0.91275 1.00000
W5 W 0.50418 0.74802 0.33957 1.00000
W6 W 0.00418 0.75198 0.83957 1.00000
W7 W 0.49582 0.25198 0.66043 1.00000
W8 W 0.99582 0.24802 0.16043 1.00000
W9 W 0.99582 0.74802 0.33957 1.00000
W10 W 0.49582 0.75198 0.83957 1.00000
W11 W 0.00418 0.25198 0.66043 1.00000
W12 W 0.50418 0.24802 0.16043 1.00000
S1 S 0.75000 0.49136 0.68030 1.00000
S2 S 0.25000 0.00864 0.18030 1.00000
S3 S 0.25000 0.50864 0.31970 1.00000
S4 S 0.75000 0.99136 0.81970 1.00000
O1 O 0.91935 0.42584 0.63915 1.00000
O2 O 0.41935 0.07416 0.13915 1.00000
O3 O 0.08065 0.57416 0.36085 1.00000
O4 O 0.58065 0.92584 0.86085 1.00000
O5 O 0.58065 0.42584 0.63915 1.00000
O6 O 0.08065 0.07416 0.13915 1.00000
O7 O 0.41935 0.57416 0.36085 1.00000
O8 O 0.91935 0.92584 0.86085 1.00000
O9 O 0.75000 0.59095 0.60730 1.00000
O10 O 0.25000 0.90905 0.10730 1.00000
O11 O 0.25000 0.40905 0.39270 1.00000
O12 O 0.75000 0.09095 0.89270 1.00000
O13 O 0.56398 0.77556 0.69528 1.00000
O14 O 0.06398 0.72444 0.19528 1.00000
O15 O 0.43602 0.22444 0.30472 1.00000
O16 O 0.93602 0.27556 0.80472 1.00000
O17 O 0.93913 0.73595 0.48672 1.00000
O18 O 0.43913 0.76405 0.98672 1.00000
O19 O 0.06087 0.26405 0.51328 1.00000
O20 O 0.56087 0.23595 0.01328 1.00000
O21 O 0.56087 0.73595 0.48672 1.00000
O22 O 0.06087 0.76405 0.98672 1.00000
O23 O 0.43913 0.26405 0.51328 1.00000
O24 O 0.93913 0.23595 0.01328 1.00000
O25 O 0.75000 0.91385 0.56062 1.00000
O26 O 0.25000 0.58615 0.06062 1.00000
O27 O 0.25000 0.08615 0.43938 1.00000
O28 O 0.75000 0.41385 0.93938 1.00000
O29 O 0.56089 0.88719 0.32491 1.00000
O30 O 0.06089 0.61281 0.82491 1.00000
O31 O 0.43911 0.11281 0.67509 1.00000
O32 O 0.93911 0.38719 0.17509 1.00000
O33 O 0.43602 0.72444 0.19528 1.00000
O34 O 0.93602 0.77556 0.69528 1.00000
O35 O 0.56398 0.27556 0.80472 1.00000
O36 O 0.06398 0.22444 0.30472 1.00000
O37 O 0.75000 0.68941 0.31019 1.00000
O38 O 0.25000 0.81059 0.81019 1.00000
O39 O 0.25000 0.31059 0.68981 1.00000
O40 O 0.75000 0.18941 0.18981 1.00000
O41 O 0.93911 0.88719 0.32491 1.00000
O42 O 0.43911 0.61281 0.82491 1.00000
O43 O 0.06089 0.11281 0.67509 1.00000
O44 O 0.56089 0.38719 0.17509 1.00000
O45 O 0.25000 0.77338 0.37383 1.00000
O46 O 0.75000 0.72662 0.87383 1.00000
O47 O 0.75000 0.22662 0.62617 1.00000
O48 O 0.25000 0.27338 0.12617 1.00000
