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Rb2U(BS3)2

Alexandria ALEX

Alex-ID: agm004577965 · Space group: C2/m (#12)

Basic Information

Formula
Rb2U(BS3)2
Alex-ID
agm004577965
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.55
ų
Cell a
6.7401
Å
Cell b
6.7701
Å
Cell c
8.3546
Å
α angle
114.15
°
β angle
90.00
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U(BS3)2
Rb
2.00 · 18.2%
U
1.00 · 9.1%
B
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-1.2729
eV/atom
Corrected total energy
-65.3450
eV
Raw total energy
-61.3642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
5.6020
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

RbBS2 US2

Computed at

2022-06-23 06:24:46.994072

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: agm004577965).

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 agm004577965
data_agm004577965
_cell_length_a     6.74005
_cell_length_b     6.77014
_cell_length_c     8.35462
_cell_angle_alpha  114.14895
_cell_angle_beta   90.00000
_cell_angle_gamma  119.85308
_cell_volume       291.54705
_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 0.70665 0.41331 0.18009 1.00000
  Rb2 Rb 0.29335 0.58669 0.81991 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  B1 B 0.92658 0.85316 0.70688 1.00000
  B2 B 0.07342 0.14684 0.29312 1.00000
  S1 S 0.75603 0.51205 0.64282 1.00000
  S2 S 0.21372 0.96428 0.24626 1.00000
  S3 S 0.24945 0.03572 0.75374 1.00000
  S4 S 0.78628 0.03572 0.75374 1.00000
  S5 S 0.75055 0.96428 0.24626 1.00000
  S6 S 0.24397 0.48795 0.35718 1.00000
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