Navigation

HEAS Data Platform · Materials Science Database

RhS2IO8

Alexandria ALEX

Alex-ID: agm004884764 · Space group: C2/m (#12)

Basic Information

Formula
RhS2IO8
Alex-ID
agm004884764
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.64
ų
Cell a
4.8387
Å
Cell b
4.8387
Å
Cell c
9.5776
Å
α angle
72.19
°
β angle
72.19
°
γ angle
65.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhS2IO8
Rh
1.00 · 8.3%
S
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-1.4184
eV/atom
Corrected total energy
-73.8435
eV
Raw total energy
-66.8983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
6.0494
Total magnetisation
1.9909
μB

Additional Information

Prototype ID

ABC2D8_875_spg12

Decomposition

Rh2(SO4)3 S(IO3)2 S4I2O15 I

Computed at

2023-01-07 17:48:40.021554

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: agm004884764).

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 agm004884764
data_agm004884764
_cell_length_a     4.83868
_cell_length_b     4.83868
_cell_length_c     9.57759
_cell_angle_alpha  72.19192
_cell_angle_beta   72.19192
_cell_angle_gamma  65.17471
_cell_volume       189.63699
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.57021 0.57021 0.17302 1.00000
  S2 S 0.42979 0.42979 0.82698 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
  O1 O 0.77077 0.30377 0.83587 1.00000
  O2 O 0.73649 0.73649 0.03830 1.00000
  O3 O 0.58914 0.58914 0.31820 1.00000
  O4 O 0.41086 0.41086 0.68180 1.00000
  O5 O 0.26351 0.26351 0.96170 1.00000
  O6 O 0.30377 0.77077 0.83587 1.00000
  O7 O 0.69623 0.22923 0.16413 1.00000
  O8 O 0.22923 0.69623 0.16413 1.00000
Get direct link