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LiRh(S2O7)2

Alexandria ALEX

Alex-ID: agm021936769 · Space group: P-1 (#2)

Basic Information

Formula
LiRh(S2O7)2
Alex-ID
agm021936769
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
316.26
ų
Cell a
5.3511
Å
Cell b
6.9056
Å
Cell c
9.2143
Å
α angle
104.77
°
β angle
97.27
°
γ angle
101.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiRh(S2O7)2
Li
1.00 · 5.0%
Rh
1.00 · 5.0%
S
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.7974
eV/atom
Corrected total energy
-131.1376
eV
Raw total energy
-118.6517
eV

Electronic Structure

Indirect band gap
0.4855
eV
Direct band gap
0.4899
eV
DOS at Fermi level
0.4524
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4D14_5_spg2

Decomposition

SO3 Li2S2O7 Rh2(SO4)3

Computed at

2025-04-02 14:13:03

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: agm021936769).

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 agm021936769
data_agm021936769
_cell_length_a     5.35106
_cell_length_b     6.90564
_cell_length_c     9.21433
_cell_angle_alpha  104.76856
_cell_angle_beta   97.26657
_cell_angle_gamma  101.95909
_cell_volume       316.25910
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  S1 S 0.86491 0.70327 0.80946 1.00000
  S2 S 0.13509 0.29673 0.19054 1.00000
  S3 S 0.57238 0.27530 0.74104 1.00000
  S4 S 0.42762 0.72470 0.25896 1.00000
  O1 O 0.85210 0.62415 0.63686 1.00000
  O2 O 0.14790 0.37585 0.36314 1.00000
  O3 O 0.38054 0.36509 0.65522 1.00000
  O4 O 0.61946 0.63491 0.34478 1.00000
  O5 O 0.12889 0.79122 0.88673 1.00000
  O6 O 0.87111 0.20878 0.11327 1.00000
  O7 O 0.67186 0.81697 0.84201 1.00000
  O8 O 0.32814 0.18303 0.15799 1.00000
  O9 O 0.44624 0.18267 0.84368 1.00000
  O10 O 0.55376 0.81733 0.15632 1.00000
  O11 O 0.78048 0.48997 0.85933 1.00000
  O12 O 0.21952 0.51003 0.14067 1.00000
  O13 O 0.71856 0.16949 0.64251 1.00000
  O14 O 0.28144 0.83051 0.35749 1.00000
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