Rb3Nb2S11
Alexandria ALEXAlex-ID: agm007885155 · Space group: P2_1/c (#14)
Basic Information
Formula
Rb3Nb2S11
Alex-ID
agm007885155
Elements
3
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,878.16
ų
Cell a
9.2480
Å
Cell b
8.0734
Å
Cell c
25.5166
Å
α angle
80.34
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3Nb2S11
Rb
12.00 · 18.8%
Nb
8.00 · 12.5%
S
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0019
eV/atom
Formation energy
-1.2983
eV/atom
Corrected total energy
-356.8686
eV
Raw total energy
-327.6764
eV
Electronic Structure
Indirect band gap
1.5736
eV
Direct band gap
1.5787
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C11_33_spg2
Decomposition
Rb3Nb2S11
Computed at
2024-11-03 10:25:21.087937
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: agm007885155).
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 agm007885155
data_agm007885155
_cell_length_a 9.24799
_cell_length_b 8.07344
_cell_length_c 25.51665
_cell_angle_alpha 80.34455
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1878.16446
_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 0.74895 0.69866 0.51040 1.00000
Rb2 Rb 0.24895 0.30134 0.98960 1.00000
Rb3 Rb 0.23873 0.76612 0.32992 1.00000
Rb4 Rb 0.25105 0.30134 0.48960 1.00000
Rb5 Rb 0.75105 0.69866 0.01040 1.00000
Rb6 Rb 0.79929 0.73409 0.81485 1.00000
Rb7 Rb 0.70071 0.73409 0.31485 1.00000
Rb8 Rb 0.73873 0.23388 0.17008 1.00000
Rb9 Rb 0.26127 0.76612 0.82992 1.00000
Rb10 Rb 0.29929 0.26591 0.68515 1.00000
Rb11 Rb 0.20071 0.26591 0.18515 1.00000
Rb12 Rb 0.76127 0.23388 0.67008 1.00000
Nb1 Nb 0.16522 0.73214 0.07829 1.00000
Nb2 Nb 0.83478 0.26786 0.92171 1.00000
Nb3 Nb 0.05254 0.82261 0.66964 1.00000
Nb4 Nb 0.66522 0.26786 0.42171 1.00000
Nb5 Nb 0.44746 0.82261 0.16964 1.00000
Nb6 Nb 0.94746 0.17739 0.33036 1.00000
Nb7 Nb 0.33478 0.73214 0.57829 1.00000
Nb8 Nb 0.55254 0.17739 0.83036 1.00000
S1 S 0.98807 0.48746 0.91485 1.00000
S2 S 0.13544 0.68274 0.51816 1.00000
S3 S 0.53881 0.01071 0.76768 1.00000
S4 S 0.82817 0.24336 0.82387 1.00000
S5 S 0.95268 0.46185 0.27628 1.00000
S6 S 0.51193 0.48746 0.41485 1.00000
S7 S 0.55028 0.06359 0.37310 1.00000
S8 S 0.86456 0.31726 0.48184 1.00000
S9 S 0.44972 0.93641 0.62690 1.00000
S10 S 0.05028 0.93641 0.12690 1.00000
S11 S 0.85986 0.98664 0.40864 1.00000
S12 S 0.36456 0.68274 0.01816 1.00000
S13 S 0.17183 0.75664 0.17613 1.00000
S14 S 0.89660 0.41962 0.40217 1.00000
S15 S 0.03881 0.98929 0.73232 1.00000
S16 S 0.46119 0.98929 0.23232 1.00000
S17 S 0.54732 0.46185 0.77628 1.00000
S18 S 0.96119 0.01071 0.26768 1.00000
S19 S 0.41870 0.03153 0.90766 1.00000
S20 S 0.65255 0.62645 0.19266 1.00000
S21 S 0.41499 0.91920 0.49342 1.00000
S22 S 0.60340 0.41962 0.90217 1.00000
S23 S 0.08501 0.91920 0.99342 1.00000
S24 S 0.94972 0.06359 0.87310 1.00000
S25 S 0.58501 0.08080 0.50658 1.00000
S26 S 0.14014 0.01336 0.59136 1.00000
S27 S 0.04732 0.53815 0.72372 1.00000
S28 S 0.63544 0.31726 0.98184 1.00000
S29 S 0.32817 0.75664 0.67613 1.00000
S30 S 0.34745 0.37355 0.80734 1.00000
S31 S 0.67183 0.24336 0.32387 1.00000
S32 S 0.08130 0.03153 0.40766 1.00000
S33 S 0.39660 0.58038 0.09783 1.00000
S34 S 0.84745 0.62645 0.69266 1.00000
S35 S 0.48807 0.51254 0.58515 1.00000
S36 S 0.64014 0.98664 0.90864 1.00000
S37 S 0.15255 0.37355 0.30734 1.00000
S38 S 0.45268 0.53815 0.22372 1.00000
S39 S 0.35986 0.01336 0.09136 1.00000
S40 S 0.91499 0.08080 0.00658 1.00000
S41 S 0.01193 0.51254 0.08515 1.00000
S42 S 0.58130 0.96847 0.09234 1.00000
S43 S 0.10340 0.58038 0.59783 1.00000
S44 S 0.91870 0.96847 0.59234 1.00000
