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RbB

Alexandria ALEX

Alex-ID: agm004467656 · Space group: I-43m (#217)

Basic Information

Formula
RbB
Alex-ID
agm004467656
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
749.39
ų
Cell a
9.0831
Å
Cell b
9.0831
Å
Cell c
9.0831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbB
Rb
8.00 · 50.0%
B
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9334
eV/atom
Formation energy
0.9334
eV/atom
Corrected total energy
-46.2255
eV
Raw total energy
-46.2255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3460
Total magnetisation
8.3975
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

B Rb

Computed at

2022-05-29 13:05:49.798656

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: agm004467656).

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 agm004467656
data_agm004467656
_cell_length_a     9.08313
_cell_length_b     9.08313
_cell_length_c     9.08313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       749.38845
_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 0.28208 0.28208 0.28208 1.00000
  Rb2 Rb 0.28208 0.71792 0.71792 1.00000
  Rb3 Rb 0.71792 0.28208 0.71792 1.00000
  Rb4 Rb 0.71792 0.71792 0.28208 1.00000
  Rb5 Rb 0.78208 0.78208 0.78208 1.00000
  Rb6 Rb 0.78208 0.21792 0.21792 1.00000
  Rb7 Rb 0.21792 0.78208 0.21792 1.00000
  Rb8 Rb 0.21792 0.21792 0.78208 1.00000
  B1 B 0.06659 0.06659 0.06659 1.00000
  B2 B 0.06659 0.93341 0.93341 1.00000
  B3 B 0.93341 0.06659 0.93341 1.00000
  B4 B 0.93341 0.93341 0.06659 1.00000
  B5 B 0.56659 0.56659 0.56659 1.00000
  B6 B 0.56659 0.43341 0.43341 1.00000
  B7 B 0.43341 0.56659 0.43341 1.00000
  B8 B 0.43341 0.43341 0.56659 1.00000
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