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Rb(BSe4)2

Alexandria ALEX

Alex-ID: agm003519002 · Space group: C2/m (#12)

Basic Information

Formula
Rb(BSe4)2
Alex-ID
agm003519002
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.47
ų
Cell a
3.4879
Å
Cell b
10.7624
Å
Cell c
9.4335
Å
α angle
55.22
°
β angle
98.26
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(BSe4)2
Rb
1.00 · 9.1%
B
2.00 · 18.2%
Se
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-0.1198
eV/atom
Corrected total energy
-43.5649
eV
Raw total energy
-43.5649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_374_spg12

Decomposition

BSe2 Rb2B2Se7 Se

Computed at

2022-03-13 18:01:56.347561

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: agm003519002).

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 agm003519002
data_agm003519002
_cell_length_a     3.48793
_cell_length_b     10.76236
_cell_length_c     9.43346
_cell_angle_alpha  55.21938
_cell_angle_beta   98.26363
_cell_angle_gamma  104.59363
_cell_volume       281.46693
_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 0.50000 0.00000 0.00000 1.00000
  B1 B 1.00000 0.30768 0.38465 1.00000
  B2 B 0.00000 0.69232 0.61535 1.00000
  Se1 Se 0.85124 0.19979 0.25544 1.00000
  Se2 Se 0.85124 0.45522 0.74456 1.00000
  Se3 Se 0.33174 0.32788 0.00000 1.00000
  Se4 Se 0.50000 0.77163 0.45674 1.00000
  Se5 Se 0.50000 0.22837 0.54326 1.00000
  Se6 Se 0.66826 0.67212 1.00000 1.00000
  Se7 Se 0.14876 0.54478 0.25544 1.00000
  Se8 Se 0.14876 0.80021 0.74456 1.00000
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