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RbBiH2

Alexandria ALEX

Alex-ID: agm005772535 · Space group: Pna2_1 (#33)

Basic Information

Formula
RbBiH2
Alex-ID
agm005772535
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
453.84
ų
Cell a
5.8352
Å
Cell b
5.6076
Å
Cell c
13.8697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBiH2
Rb
4.00 · 25.0%
Bi
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.0813
eV/atom
Corrected total energy
-46.6133
eV
Raw total energy
-46.6133
eV

Electronic Structure

Indirect band gap
1.2252
eV
Direct band gap
1.2252
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8827_spg33

Decomposition

RbBi RbH7 RbBi2

Computed at

2023-07-09 23:10:17.961615

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: agm005772535).

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 agm005772535
data_agm005772535
_cell_length_a     5.83521
_cell_length_b     5.60756
_cell_length_c     13.86973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       453.83508
_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 0.25025 0.94049 0.11507 1.00000
  Rb2 Rb 0.74975 0.44049 0.88493 1.00000
  Rb3 Rb 0.75025 0.94049 0.38493 1.00000
  Rb4 Rb 0.24975 0.44049 0.61507 1.00000
  Bi1 Bi 0.75177 0.93918 0.67538 1.00000
  Bi2 Bi 0.24823 0.43918 0.32462 1.00000
  Bi3 Bi 0.25177 0.93918 0.82462 1.00000
  Bi4 Bi 0.74823 0.43918 0.17538 1.00000
  H1 H 0.55103 0.54495 0.07727 1.00000
  H2 H 0.44897 0.04495 0.92273 1.00000
  H3 H 0.05103 0.54495 0.42273 1.00000
  H4 H 0.94897 0.04495 0.57727 1.00000
  H5 H 0.56247 0.82328 0.57668 1.00000
  H6 H 0.43753 0.32328 0.42332 1.00000
  H7 H 0.06247 0.82328 0.92332 1.00000
  H8 H 0.93753 0.32328 0.07668 1.00000
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