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RbLiCu2H3(SO5)2

Alexandria ALEX

Alex-ID: agm005263473 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbLiCu2H3(SO5)2
Alex-ID
agm005263473
Elements
6
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.21
ų
Cell a
5.6585
Å
Cell b
5.6595
Å
Cell c
8.4244
Å
α angle
71.57
°
β angle
80.88
°
γ angle
107.00
°

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
0.0700
eV/atom
Formation energy
-1.7116
eV/atom
Corrected total energy
-111.2776
eV
Raw total energy
-102.9278
eV

Electronic Structure

Indirect band gap
0.0426
eV
Direct band gap
0.0628
eV
DOS at Fermi level
4.7729
Total magnetisation
1.0002
μB

Additional Information

Prototype ID

ABC2D2E3F10_22_spg1

Decomposition

CuH2SO5 Rb4LiH3(SO4)4 Li2SO4 H10SO8 CuO Cu

Computed at

2024-10-04 22:28:34

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: agm005263473).

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 agm005263473
data_agm005263473
_cell_length_a     5.65853
_cell_length_b     5.65946
_cell_length_c     8.42436
_cell_angle_alpha  71.57388
_cell_angle_beta   80.88041
_cell_angle_gamma  107.00452
_cell_volume       235.21424
_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 0.40329 0.90302 0.50011 1.00000
  Li1 Li 0.86890 0.37032 0.49762 1.00000
  Cu1 Cu 0.00149 0.47938 0.01967 1.00000
  Cu2 Cu 0.50015 0.00623 0.98332 1.00000
  H1 H 0.71993 0.51026 0.82048 1.00000
  H2 H 0.33662 0.53692 0.17713 1.00000
  H3 H 0.52008 0.49582 0.99464 1.00000
  S1 S 0.07154 0.19768 0.72861 1.00000
  S2 S 0.92869 0.80556 0.26903 1.00000
  O1 O 0.78206 0.11396 0.74777 1.00000
  O2 O 0.15316 0.40339 0.80425 1.00000
  O3 O 0.21036 0.95989 0.19455 1.00000
  O4 O 0.85991 0.53619 0.24886 1.00000
  O5 O 0.65824 0.40959 0.94635 1.00000
  O6 O 0.35962 0.60369 0.05150 1.00000
  O7 O 0.14123 0.96542 0.80760 1.00000
  O8 O 0.77868 0.95922 0.18967 1.00000
  O9 O 0.19205 0.32705 0.53517 1.00000
  O10 O 0.86311 0.73114 0.46269 1.00000
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