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RbU2S3

Alexandria ALEX

Alex-ID: agm003409751 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
RbU2S3
Alex-ID
agm003409751
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
301.42
ų
Cell a
3.6162
Å
Cell b
7.4644
Å
Cell c
11.1664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU2S3
Rb
2.00 · 16.7%
U
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
-1.4721
eV/atom
Corrected total energy
-89.5183
eV
Raw total energy
-85.5376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.6382
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C3_1191_spg26

Decomposition

Rb2US3 US

Computed at

2022-02-15 00:00:26.984447

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: agm003409751).

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 agm003409751
data_agm003409751
_cell_length_a     3.61623
_cell_length_b     7.46444
_cell_length_c     11.16639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.41546
_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 0.99161 0.88060 1.00000
  Rb2 Rb 0.00000 0.49161 0.11940 1.00000
  U1 U 0.00000 0.01661 0.29813 1.00000
  U2 U 0.50000 0.03806 0.46114 1.00000
  U3 U 0.00000 0.51661 0.70187 1.00000
  U4 U 0.50000 0.53806 0.53886 1.00000
  S1 S 0.50000 0.08920 0.12720 1.00000
  S2 S 0.50000 0.22767 0.67830 1.00000
  S3 S 0.00000 0.33816 0.40721 1.00000
  S4 S 0.50000 0.58920 0.87280 1.00000
  S5 S 0.50000 0.72767 0.32170 1.00000
  S6 S 0.00000 0.83816 0.59279 1.00000
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