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RbLiCu2H3(SO5)2

Alexandria ALEX

Alex-ID: agm005285531 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbLiCu2H3(SO5)2
Alex-ID
agm005285531
Elements
6
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.26
ų
Cell a
6.3477
Å
Cell b
7.2258
Å
Cell c
7.9829
Å
α angle
111.82
°
β angle
92.26
°
γ angle
123.42
°

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
0.2158
eV/atom
Formation energy
-1.5658
eV/atom
Corrected total energy
-108.5069
eV
Raw total energy
-100.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0615
eV
DOS at Fermi level
5.0852
Total magnetisation
1.9274
μB

Additional Information

Prototype ID

ABC2D2E3F10_26_spg1

Decomposition

CuH2SO5 Rb4LiH3(SO4)4 Li2SO4 H10SO8 CuO Cu

Computed at

2023-05-07 23:17:40.759649

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: agm005285531).

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 agm005285531
data_agm005285531
_cell_length_a     6.34769
_cell_length_b     7.22579
_cell_length_c     7.98288
_cell_angle_alpha  111.82469
_cell_angle_beta   92.26148
_cell_angle_gamma  123.41717
_cell_volume       269.25662
_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 0.05377 0.54781 0.51805 1.00000
  Li1 Li 0.99134 0.08537 0.02106 1.00000
  Cu1 Cu 0.96254 0.50188 0.97039 1.00000
  Cu2 Cu 0.48375 0.07551 0.03635 1.00000
  H1 H 0.54934 0.41457 0.77312 1.00000
  H2 H 0.46932 0.42491 0.22797 1.00000
  H3 H 0.53774 0.43593 0.98076 1.00000
  S1 S 0.81752 0.95700 0.58108 1.00000
  S2 S 0.08557 0.03567 0.40685 1.00000
  O1 O 0.82833 0.26961 0.05461 1.00000
  O2 O 0.94052 0.94000 0.72988 1.00000
  O3 O 0.23270 0.75026 0.94081 1.00000
  O4 O 0.95942 0.06383 0.26937 1.00000
  O5 O 0.65944 0.51637 0.90890 1.00000
  O6 O 0.38326 0.29112 0.09492 1.00000
  O7 O 0.81327 0.17445 0.65437 1.00000
  O8 O 0.08082 0.81481 0.32333 1.00000
  O9 O 0.34406 0.27086 0.53975 1.00000
  O10 O 0.56249 0.71961 0.44743 1.00000
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