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Rb3US8

Alexandria ALEX

Alex-ID: agm014957930 · Space group: I-42m (#121)

Basic Information

Formula
Rb3US8
Alex-ID
agm014957930
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
375.63
ų
Cell a
7.9143
Å
Cell b
7.9143
Å
Cell c
7.9079
Å
α angle
66.32
°
β angle
113.68
°
γ angle
78.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3US8
Rb
3.00 · 25.0%
U
1.00 · 8.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.3569
eV/atom
Corrected total energy
-63.4934
eV
Raw total energy
-58.1857
eV

Electronic Structure

Indirect band gap
0.2253
eV
Direct band gap
0.2647
eV
DOS at Fermi level
3.9609
Total magnetisation
1.0002
μB

Additional Information

Prototype ID

AB3C8_96_spg8

Decomposition

RbS3 US3 Rb2US4

Computed at

2024-12-06 09:15:35

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: agm014957930).

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 agm014957930
data_agm014957930
_cell_length_a     7.91434
_cell_length_b     7.91434
_cell_length_c     7.90788
_cell_angle_alpha  66.31835
_cell_angle_beta   113.68165
_cell_angle_gamma  78.64958
_cell_volume       375.63437
_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 0.25098 0.24850 0.50032 1.00000
  Rb2 Rb 0.75150 0.74902 0.50032 1.00000
  Rb3 Rb 0.49841 0.50159 0.99964 1.00000
  U1 U 0.99835 0.00165 0.99985 1.00000
  S1 S 0.80524 0.75640 0.99992 1.00000
  S2 S 0.24360 0.19476 0.99992 1.00000
  S3 S 0.75298 0.24702 0.56109 1.00000
  S4 S 0.19096 0.80904 0.43852 1.00000
  S5 S 0.06950 0.65486 0.00059 1.00000
  S6 S 0.34514 0.93050 0.00059 1.00000
  S7 S 0.65193 0.34807 0.72414 1.00000
  S8 S 0.92688 0.07312 0.27496 1.00000
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