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RbHO

Alexandria ALEX

Alex-ID: agm007351982 · Space group: Cm (#8)

Basic Information

Formula
RbHO
Alex-ID
agm007351982
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.14
ų
Cell a
6.5886
Å
Cell b
6.5886
Å
Cell c
4.3547
Å
α angle
90.12
°
β angle
90.12
°
γ angle
35.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHO
Rb
2.00 · 33.3%
H
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-1.5276
eV/atom
Corrected total energy
-27.4969
eV
Raw total energy
-26.0923
eV

Electronic Structure

Indirect band gap
2.8854
eV
Direct band gap
2.9018
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0819
μB

Additional Information

Prototype ID

ABC_70_spg9

Decomposition

RbHO

Computed at

2024-04-07 10:05:09

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: agm007351982).

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 agm007351982
data_agm007351982
_cell_length_a     6.58865
_cell_length_b     6.58865
_cell_length_c     4.35465
_cell_angle_alpha  90.11952
_cell_angle_beta   90.11952
_cell_angle_gamma  35.26490
_cell_volume       109.14143
_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 0.41182 0.41182 0.70919 1.00000
  Rb2 Rb 0.65151 0.65151 0.16114 1.00000
  H1 H 0.17048 0.17048 0.63756 1.00000
  H2 H 0.94048 0.94048 0.24588 1.00000
  O1 O 0.09336 0.09336 0.66059 1.00000
  O2 O 0.86385 0.86385 0.20808 1.00000
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