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RbSr2US5

Alexandria ALEX

Alex-ID: agm005178341 · Space group: Immm (#71)

Basic Information

Formula
RbSr2US5
Alex-ID
agm005178341
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.36
ų
Cell a
5.1349
Å
Cell b
7.5125
Å
Cell c
8.4213
Å
α angle
116.49
°
β angle
107.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSr2US5
Rb
1.00 · 11.1%
Sr
2.00 · 22.2%
U
1.00 · 11.1%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-2.0397
eV/atom
Corrected total energy
-54.6289
eV
Raw total energy
-51.3116
eV

Electronic Structure

Indirect band gap
0.2182
eV
Direct band gap
0.2760
eV
DOS at Fermi level
2.8800
Total magnetisation
1.0014
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

Rb2US4 Rb3Sr2US6 Sr5(US4)3 SrS

Computed at

2023-01-19 13:53:24.651018

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: agm005178341).

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 agm005178341
data_agm005178341
_cell_length_a     5.13489
_cell_length_b     7.51250
_cell_length_c     8.42128
_cell_angle_alpha  116.49005
_cell_angle_beta   107.75070
_cell_angle_gamma  90.00000
_cell_volume       273.36312
_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 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.21168 0.21168 0.42336 1.00000
  Sr2 Sr 0.78832 0.78832 0.57664 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  S1 S 0.63687 0.90480 0.27374 1.00000
  S2 S 0.36313 0.09520 0.72626 1.00000
  S3 S 0.36313 0.63106 0.72626 1.00000
  S4 S 0.63687 0.36894 0.27374 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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