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RbNb5S8

Alexandria ALEX

Alex-ID: agm006115660 · Space group: Cm (#8)

Basic Information

Formula
RbNb5S8
Alex-ID
agm006115660
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
274.79
ų
Cell a
3.3999
Å
Cell b
9.4206
Å
Cell c
9.1035
Å
α angle
106.11
°
β angle
100.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNb5S8
Rb
1.00 · 7.1%
Nb
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-1.4926
eV/atom
Corrected total energy
-105.2322
eV
Raw total energy
-99.9246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.2314
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Rb3NbS4 Rb(Nb3S4)3 Nb3S5

Computed at

2023-08-11 08:47:27.429508

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: agm006115660).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006115660
data_agm006115660
_cell_length_a     3.39987
_cell_length_b     9.42056
_cell_length_c     9.10348
_cell_angle_alpha  106.10635
_cell_angle_beta   100.76228
_cell_angle_gamma  90.00000
_cell_volume       274.78559
_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 0.49476 0.47382 0.98953 1.00000
  Nb1 Nb 0.28983 0.63468 0.57966 1.00000
  Nb2 Nb 0.71138 0.37637 0.42276 1.00000
  Nb3 Nb 0.31782 0.00366 0.63563 1.00000
  Nb4 Nb 0.66954 0.99953 0.33908 1.00000
  Nb5 Nb 0.01461 0.99696 0.02922 1.00000
  S1 S 0.24741 0.19102 0.49482 1.00000
  S2 S 0.74981 0.81422 0.49963 1.00000
  S3 S 0.15145 0.50007 0.30290 1.00000
  S4 S 0.85104 0.51364 0.70209 1.00000
  S5 S 0.08897 0.81959 0.17793 1.00000
  S6 S 0.91120 0.15305 0.82240 1.00000
  S7 S 0.41950 0.84869 0.83901 1.00000
  S8 S 0.58268 0.17470 0.16535 1.00000
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