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RbAs(HO2)2

Alexandria ALEX

Alex-ID: agm078217152 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
RbAs(HO2)2
Alex-ID
agm078217152
Elements
4
Sites
32
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
505.68
ų
Cell a
8.4737
Å
Cell b
7.6359
Å
Cell c
8.4836
Å
α angle
90.00
°
β angle
112.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAs(HO2)2
Rb
4.00 · 12.5%
As
4.00 · 12.5%
H
8.00 · 25.0%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-1.7321
eV/atom
Corrected total energy
-183.1450
eV
Raw total energy
-171.9083
eV

Electronic Structure

Indirect band gap
3.6356
eV
Direct band gap
3.6356
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1540_spg14

Decomposition

RbAs(HO2)2

Computed at

2025-01-09 15:29:11

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: agm078217152).

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 agm078217152
data_agm078217152
_cell_length_a     8.47368
_cell_length_b     7.63589
_cell_length_c     8.48355
_cell_angle_alpha  90.00000
_cell_angle_beta   112.89357
_cell_angle_gamma  90.00000
_cell_volume       505.68165
_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 0.24401 0.31738 0.47857 1.00000
  Rb2 Rb 0.24401 0.18262 0.97857 1.00000
  Rb3 Rb 0.75599 0.68262 0.52143 1.00000
  Rb4 Rb 0.75599 0.81738 0.02143 1.00000
  As1 As 0.24895 0.69541 0.99268 1.00000
  As2 As 0.24895 0.80459 0.49268 1.00000
  As3 As 0.75105 0.19541 0.50732 1.00000
  As4 As 0.75105 0.30459 0.00732 1.00000
  H1 H 0.13965 0.89644 0.20982 1.00000
  H2 H 0.36004 0.60397 0.27466 1.00000
  H3 H 0.36004 0.89603 0.77466 1.00000
  H4 H 0.13965 0.60356 0.70982 1.00000
  H5 H 0.63996 0.39603 0.72534 1.00000
  H6 H 0.86035 0.10356 0.79018 1.00000
  H7 H 0.86035 0.39644 0.29018 1.00000
  H8 H 0.63996 0.10397 0.22534 1.00000
  O1 O 0.89800 0.18172 0.96742 1.00000
  O2 O 0.60365 0.31729 0.54728 1.00000
  O3 O 0.60365 0.18271 0.04728 1.00000
  O4 O 0.89800 0.31828 0.46742 1.00000
  O5 O 0.39635 0.68271 0.45272 1.00000
  O6 O 0.10200 0.81828 0.03258 1.00000
  O7 O 0.10200 0.68172 0.53258 1.00000
  O8 O 0.39635 0.81729 0.95272 1.00000
  O9 O 0.14971 0.54579 0.82431 1.00000
  O10 O 0.34547 0.95604 0.66012 1.00000
  O11 O 0.34547 0.54396 0.16012 1.00000
  O12 O 0.14971 0.95421 0.32431 1.00000
  O13 O 0.65453 0.04396 0.33988 1.00000
  O14 O 0.85029 0.45421 0.17569 1.00000
  O15 O 0.85029 0.04579 0.67569 1.00000
  O16 O 0.65453 0.45604 0.83988 1.00000
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