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Rb(BS2)2

Alexandria ALEX

Alex-ID: agm003458673 · Space group: P1 (#1)

Basic Information

Formula
Rb(BS2)2
Alex-ID
agm003458673
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
459.52
ų
Cell a
9.6276
Å
Cell b
9.1530
Å
Cell c
10.2272
Å
α angle
88.33
°
β angle
99.68
°
γ angle
148.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(BS2)2
Rb
2.00 · 14.3%
B
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3081
eV/atom
Formation energy
-0.7485
eV/atom
Corrected total energy
-72.1435
eV
Raw total energy
-66.8359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
2.5277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1002_spg43

Decomposition

RbBS2 BS2

Computed at

2022-02-16 07:47:01.024228

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: agm003458673).

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 agm003458673
data_agm003458673
_cell_length_a     9.62759
_cell_length_b     9.15300
_cell_length_c     10.22722
_cell_angle_alpha  88.32559
_cell_angle_beta   99.67906
_cell_angle_gamma  148.00353
_cell_volume       459.51597
_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 0.30876 0.79775 0.51195 1.00000
  Rb2 Rb 0.02863 0.10139 0.02977 1.00000
  B1 B 0.60486 0.32090 0.77572 1.00000
  B2 B 0.67233 0.95329 0.26951 1.00000
  B3 B 0.59689 0.36688 0.21571 1.00000
  B4 B 0.10074 0.31237 0.72538 1.00000
  S1 S 0.99463 0.20421 0.35898 1.00000
  S2 S 0.35157 0.70305 0.18220 1.00000
  S3 S 0.79744 0.51104 0.66942 1.00000
  S4 S 0.81548 0.98379 0.62972 1.00000
  S5 S 0.38816 0.19143 0.31414 1.00000
  S6 S 0.40923 0.12609 0.88510 1.00000
  S7 S 0.38180 0.63765 0.82325 1.00000
  S8 S 0.79947 0.54016 0.10914 1.00000
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