Rb3Nb6SCl17
Alexandria ALEXAlex-ID: agm008956509 · Space group: C2/c (#15)
Basic Information
Formula
Rb3Nb6SCl17
Alex-ID
agm008956509
Elements
4
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,473.84
ų
Cell a
12.7181
Å
Cell b
12.7181
Å
Cell c
9.1352
Å
α angle
88.33
°
β angle
91.67
°
γ angle
86.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3Nb6SCl17
Rb
6.00 · 11.1%
Nb
12.00 · 22.2%
S
2.00 · 3.7%
Cl
34.00 · 63.0%
Energy & Stability
Energy above hull
0.0134
eV/atom
Formation energy
-1.8392
eV/atom
Corrected total energy
-276.8449
eV
Raw total energy
-275.5180
eV
Electronic Structure
Indirect band gap
0.6626
eV
Direct band gap
0.6738
eV
DOS at Fermi level
-1.1437
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C6D17_0_spg15
Decomposition
RbNb3SCl7 Rb2NbCl6 Nb3SCl7 Rb2(NbCl3)3
Computed at
2025-02-01 21:30:38
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: agm008956509).
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 agm008956509
data_agm008956509
_cell_length_a 12.71813
_cell_length_b 12.71813
_cell_length_c 9.13519
_cell_angle_alpha 88.33475
_cell_angle_beta 91.66525
_cell_angle_gamma 86.69372
_cell_volume 1473.84236
_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 0.83992 0.27263 0.31759 1.00000
Rb2 Rb 0.45479 0.45479 0.25000 1.00000
Rb3 Rb 0.72737 0.16008 0.81759 1.00000
Rb4 Rb 0.27263 0.83992 0.18241 1.00000
Rb5 Rb 0.54521 0.54521 0.75000 1.00000
Rb6 Rb 0.16008 0.72737 0.68241 1.00000
Nb1 Nb 0.69982 0.95052 0.23163 1.00000
Nb2 Nb 0.61382 0.75776 0.35703 1.00000
Nb3 Nb 0.19421 0.16219 0.51248 1.00000
Nb4 Nb 0.38618 0.24224 0.64297 1.00000
Nb5 Nb 0.16219 0.19421 0.98752 1.00000
Nb6 Nb 0.83781 0.80579 0.01248 1.00000
Nb7 Nb 0.24224 0.38618 0.85703 1.00000
Nb8 Nb 0.75776 0.61382 0.14297 1.00000
Nb9 Nb 0.04948 0.30018 0.73163 1.00000
Nb10 Nb 0.95052 0.69982 0.26837 1.00000
Nb11 Nb 0.80579 0.83781 0.48752 1.00000
Nb12 Nb 0.30018 0.04948 0.76837 1.00000
S1 S 0.22233 0.22233 0.75000 1.00000
S2 S 0.77767 0.77767 0.25000 1.00000
Cl1 Cl 0.35712 0.20265 0.38283 1.00000
Cl2 Cl 0.56190 0.31103 0.56668 1.00000
Cl3 Cl 0.11842 0.11842 0.25000 1.00000
Cl4 Cl 0.97138 0.25145 0.97153 1.00000
Cl5 Cl 0.51614 0.93090 0.30942 1.00000
Cl6 Cl 0.31103 0.56190 0.93332 1.00000
Cl7 Cl 0.56508 0.68626 0.10357 1.00000
Cl8 Cl 0.86143 0.35445 0.65512 1.00000
Cl9 Cl 0.65583 0.89828 0.97007 1.00000
Cl10 Cl 0.43492 0.31374 0.89643 1.00000
Cl11 Cl 0.64555 0.13857 0.15512 1.00000
Cl12 Cl 0.12673 0.01176 0.89286 1.00000
Cl13 Cl 0.10172 0.34417 0.47007 1.00000
Cl14 Cl 0.98824 0.87327 0.39286 1.00000
Cl15 Cl 0.88158 0.88158 0.75000 1.00000
Cl16 Cl 0.31374 0.43492 0.60357 1.00000
Cl17 Cl 0.93090 0.51614 0.19058 1.00000
Cl18 Cl 0.43810 0.68897 0.43332 1.00000
Cl19 Cl 0.74855 0.02862 0.47153 1.00000
Cl20 Cl 0.89828 0.65583 0.52993 1.00000
Cl21 Cl 0.01176 0.12673 0.60714 1.00000
Cl22 Cl 0.87327 0.98824 0.10714 1.00000
Cl23 Cl 0.34417 0.10172 0.02993 1.00000
Cl24 Cl 0.68626 0.56508 0.39643 1.00000
Cl25 Cl 0.79735 0.64288 0.88283 1.00000
Cl26 Cl 0.48386 0.06910 0.69058 1.00000
Cl27 Cl 0.68897 0.43810 0.06668 1.00000
Cl28 Cl 0.64288 0.79735 0.61717 1.00000
Cl29 Cl 0.02862 0.74855 0.02847 1.00000
Cl30 Cl 0.20265 0.35712 0.11717 1.00000
Cl31 Cl 0.13857 0.64555 0.34488 1.00000
Cl32 Cl 0.25145 0.97138 0.52847 1.00000
Cl33 Cl 0.06910 0.48386 0.80942 1.00000
Cl34 Cl 0.35445 0.86143 0.84488 1.00000
