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Rb2U(SF2)2

Alexandria ALEX

Alex-ID: agm004565632 · Space group: C2/m (#12)

Basic Information

Formula
Rb2U(SF2)2
Alex-ID
agm004565632
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.36
ų
Cell a
5.4707
Å
Cell b
7.1779
Å
Cell c
7.1779
Å
α angle
53.55
°
β angle
92.91
°
γ angle
92.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U(SF2)2
Rb
2.00 · 22.2%
U
1.00 · 11.1%
S
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-2.8498
eV/atom
Corrected total energy
-52.8085
eV
Raw total energy
-51.4815
eV

Electronic Structure

Indirect band gap
1.0933
eV
Direct band gap
1.0982
eV
DOS at Fermi level
-0.0422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_261_spg12

Decomposition

Rb2S5 Rb2US4 Rb2UF6 RbUF6

Computed at

2022-06-19 14:15:27.725474

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: agm004565632).

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 agm004565632
data_agm004565632
_cell_length_a     5.47068
_cell_length_b     7.17791
_cell_length_c     7.17791
_cell_angle_alpha  53.54976
_cell_angle_beta   92.90767
_cell_angle_gamma  92.90767
_cell_volume       226.35674
_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 0.13566 0.64669 0.64669 1.00000
  Rb2 Rb 0.86434 0.35331 0.35331 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  S1 S 0.35224 0.17599 0.17599 1.00000
  S2 S 0.64776 0.82401 0.82401 1.00000
  F1 F 0.25128 0.71538 0.19775 1.00000
  F2 F 0.74872 0.80225 0.28462 1.00000
  F3 F 0.74872 0.28462 0.80225 1.00000
  F4 F 0.25128 0.19775 0.71538 1.00000
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