Navigation

HEAS Data Platform · Materials Science Database

RbLiCu2H3(SO5)2

Alexandria ALEX

Alex-ID: agm005259907 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
RbLiCu2H3(SO5)2
Alex-ID
agm005259907
Elements
6
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
220.82
ų
Cell a
5.9857
Å
Cell b
5.9857
Å
Cell c
8.4583
Å
α angle
62.42
°
β angle
62.42
°
γ angle
59.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiCu2H3(SO5)2
Rb
1.00 · 5.3%
Li
1.00 · 5.3%
Cu
2.00 · 10.5%
H
3.00 · 15.8%
S
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-1.7035
eV/atom
Corrected total energy
-111.1231
eV
Raw total energy
-102.7733
eV

Electronic Structure

Indirect band gap
0.0820
eV
Direct band gap
0.0890
eV
DOS at Fermi level
5.1462
Total magnetisation
1.0006
μB

Additional Information

Prototype ID

ABC2D2E3F10_24_spg8

Decomposition

CuH2SO5 Rb4LiH3(SO4)4 Li2SO4 H10SO8 CuO Cu

Computed at

2023-05-07 20:46:57.887685

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: agm005259907).

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 agm005259907
data_agm005259907
_cell_length_a     5.98571
_cell_length_b     5.98571
_cell_length_c     8.45829
_cell_angle_alpha  62.42121
_cell_angle_beta   62.42121
_cell_angle_gamma  59.46220
_cell_volume       220.82393
_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 0.51321 0.51321 0.52396 1.00000
  Li1 Li 0.37903 0.37903 0.27126 1.00000
  Cu1 Cu 0.00848 0.50668 0.99276 1.00000
  Cu2 Cu 0.50668 0.00848 0.99276 1.00000
  H1 H 0.76589 0.76589 0.72743 1.00000
  H2 H 0.19280 0.19280 0.23739 1.00000
  H3 H 0.59750 0.59750 0.89682 1.00000
  S1 S 0.09028 0.09028 0.72754 1.00000
  S2 S 0.91228 0.91228 0.29465 1.00000
  O1 O 0.78443 0.19657 0.79774 1.00000
  O2 O 0.19657 0.78443 0.79774 1.00000
  O3 O 0.22141 0.80021 0.22425 1.00000
  O4 O 0.80021 0.22141 0.22425 1.00000
  O5 O 0.70254 0.70254 0.86840 1.00000
  O6 O 0.29059 0.29059 0.11756 1.00000
  O7 O 0.19506 0.19506 0.79615 1.00000
  O8 O 0.80810 0.80810 0.22669 1.00000
  O9 O 0.17870 0.17870 0.51910 1.00000
  O10 O 0.82916 0.82916 0.50122 1.00000
Get direct link