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RbAs(HO2)2

Alexandria ALEX

Alex-ID: agm004787151 · Space group: I222 (#23)

Basic Information

Formula
RbAs(HO2)2
Alex-ID
agm004787151
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
111.22
ų
Cell a
4.1579
Å
Cell b
5.5834
Å
Cell c
5.5834
Å
α angle
77.62
°
β angle
68.14
°
γ angle
68.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAs(HO2)2
Rb
1.00 · 12.5%
As
1.00 · 12.5%
H
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-1.6187
eV/atom
Corrected total energy
-44.8793
eV
Raw total energy
-42.0702
eV

Electronic Structure

Indirect band gap
3.2888
eV
Direct band gap
3.2888
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_384_spg23

Decomposition

RbAs(HO2)2

Computed at

2022-07-14 08:53:12.700915

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: agm004787151).

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 agm004787151
data_agm004787151
_cell_length_a     4.15787
_cell_length_b     5.58345
_cell_length_c     5.58345
_cell_angle_alpha  77.61554
_cell_angle_beta   68.14009
_cell_angle_gamma  68.14009
_cell_volume       111.21733
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  H1 H 0.14094 0.35906 0.35906 1.00000
  H2 H 0.85906 0.64094 0.64094 1.00000
  O1 O 0.37350 0.24543 0.47323 1.00000
  O2 O 0.09216 0.75457 0.52677 1.00000
  O3 O 0.90783 0.47323 0.24543 1.00000
  O4 O 0.62650 0.52677 0.75457 1.00000
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