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Rb2US3

Alexandria ALEX

Alex-ID: agm041637643 · Space group: C2/c (#15)

Basic Information

Formula
Rb2US3
Alex-ID
agm041637643
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
358.16
ų
Cell a
7.7070
Å
Cell b
7.7070
Å
Cell c
7.1570
Å
α angle
77.22
°
β angle
102.78
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2US3
Rb
4.00 · 33.3%
U
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-1.5942
eV/atom
Corrected total energy
-70.3417
eV
Raw total energy
-66.3609
eV

Electronic Structure

Indirect band gap
0.0577
eV
Direct band gap
0.0978
eV
DOS at Fermi level
8.1460
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3_1890_spg9

Decomposition

Rb2US3

Computed at

2025-04-14 09:02:24

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: agm041637643).

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 agm041637643
data_agm041637643
_cell_length_a     7.70698
_cell_length_b     7.70698
_cell_length_c     7.15695
_cell_angle_alpha  77.21663
_cell_angle_beta   102.78337
_cell_angle_gamma  66.90750
_cell_volume       358.16114
_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 0.92580 0.92580 0.25000 1.00000
  Rb2 Rb 0.23108 0.23108 0.25000 1.00000
  Rb3 Rb 0.07420 0.07420 0.75000 1.00000
  Rb4 Rb 0.76892 0.76892 0.75000 1.00000
  U1 U 0.58929 0.58929 0.25000 1.00000
  U2 U 0.41071 0.41071 0.75000 1.00000
  S1 S 0.25983 0.61109 0.98804 1.00000
  S2 S 0.38891 0.74017 0.48804 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.74017 0.38891 0.01196 1.00000
  S5 S 0.00000 0.50000 0.50000 1.00000
  S6 S 0.61109 0.25983 0.51196 1.00000
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