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RbLiCu2H3(SO5)2

Alexandria ALEX

Alex-ID: agm005265563 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbLiCu2H3(SO5)2
Alex-ID
agm005265563
Elements
6
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
232.18
ų
Cell a
5.5879
Å
Cell b
6.3837
Å
Cell c
7.8287
Å
α angle
101.93
°
β angle
98.98
°
γ angle
117.41
°

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
0.0496
eV/atom
Formation energy
-1.7320
eV/atom
Corrected total energy
-111.6656
eV
Raw total energy
-103.3158
eV

Electronic Structure

Indirect band gap
0.1068
eV
Direct band gap
0.1068
eV
DOS at Fermi level
5.3563
Total magnetisation
1.0197
μB

Additional Information

Prototype ID

ABC2D2E3F10_25_spg1

Decomposition

CuH2SO5 Rb4LiH3(SO4)4 Li2SO4 H10SO8 CuO Cu

Computed at

2023-05-07 21:53:42.375528

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: agm005265563).

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 agm005265563
data_agm005265563
_cell_length_a     5.58786
_cell_length_b     6.38371
_cell_length_c     7.82869
_cell_angle_alpha  101.93144
_cell_angle_beta   98.98113
_cell_angle_gamma  117.41046
_cell_volume       232.17828
_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 0.03195 0.54483 0.51420 1.00000
  Li1 Li 0.70260 0.90567 0.27423 1.00000
  Cu1 Cu 0.99375 0.52235 0.99760 1.00000
  Cu2 Cu 0.41531 0.07248 0.93854 1.00000
  H1 H 0.54123 0.37548 0.77722 1.00000
  H2 H 0.30866 0.44255 0.17525 1.00000
  H3 H 0.45531 0.51111 0.01610 1.00000
  S1 S 0.81288 0.97321 0.71907 1.00000
  S2 S 0.26489 0.06389 0.30692 1.00000
  O1 O 0.56522 0.88139 0.79343 1.00000
  O2 O 0.96612 0.25087 0.76841 1.00000
  O3 O 0.49412 0.10268 0.21315 1.00000
  O4 O 0.04264 0.79038 0.23751 1.00000
  O5 O 0.60042 0.40728 0.90915 1.00000
  O6 O 0.37097 0.57179 0.11204 1.00000
  O7 O 0.00235 0.88964 0.80057 1.00000
  O8 O 0.12078 0.19864 0.25330 1.00000
  O9 O 0.71698 0.85852 0.51823 1.00000
  O10 O 0.39100 0.15003 0.50408 1.00000
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