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RbHO

Alexandria ALEX

Alex-ID: agm002154145 · Space group: P2_1/c (#14)

Basic Information

Formula
RbHO
Alex-ID
agm002154145
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
198.06
ų
Cell a
4.2522
Å
Cell b
5.9340
Å
Cell c
8.3871
Å
α angle
110.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHO
H
4.00 · 33.3%
O
4.00 · 33.3%
Rb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.5701
eV/atom
Corrected total energy
-55.5028
eV
Raw total energy
-52.6937
eV

Electronic Structure

Indirect band gap
3.4340
eV
Direct band gap
3.4340
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_278_spg14

Decomposition

RbHO

Computed at

2018-06-13 04:48:17

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: agm002154145).

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 agm002154145
data_agm002154145
_cell_length_a     4.25215
_cell_length_b     5.93396
_cell_length_c     8.38705
_cell_angle_alpha  110.62764
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.05591
_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
  H1 H 0.37894 0.80234 0.73276 1.00000
  H2 H 0.12106 0.30234 0.23276 1.00000
  H3 H 0.62106 0.19766 0.26724 1.00000
  H4 H 0.87894 0.69766 0.76724 1.00000
  O1 O 0.22348 0.90119 0.69998 1.00000
  O2 O 0.27652 0.40119 0.19998 1.00000
  O3 O 0.77652 0.09881 0.30002 1.00000
  O4 O 0.72348 0.59881 0.80002 1.00000
  Rb1 Rb 0.24914 0.29035 0.56982 1.00000
  Rb2 Rb 0.25086 0.79035 0.06982 1.00000
  Rb3 Rb 0.75086 0.70965 0.43018 1.00000
  Rb4 Rb 0.74914 0.20965 0.93018 1.00000
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