Sr2Rh(S2O7)2

Alexandria ALEX

Alex-ID: agm010690516 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr2Rh(S2O7)2

Alex-ID

agm010690516

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

319.93

Å³

Cell a

5.1737

Cell b

7.5074

Cell c

8.5307

α angle

92.73

β angle

104.48

γ angle

92.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Rh(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0781

eV/atom

Formation energy

-2.2303

eV/atom

Corrected total energy

-143.4923

Raw total energy

-131.0063

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0323

DOS at Fermi level

7.7020

Total magnetisation

1.0038

μB

Additional Information

Prototype ID

AB2C4D14_70_spg2

Decomposition

Rh3S4 SrSO4 Rh2(SO4)3 SO2

Computed at

2024-12-28 14:49:59

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: agm010690516).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010690516
data_agm010690516
_cell_length_a     5.17371
_cell_length_b     7.50744
_cell_length_c     8.53071
_cell_angle_alpha  92.72789
_cell_angle_beta   104.48143
_cell_angle_gamma  92.48045
_cell_volume       319.93140
_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
  Sr1 Sr 0.41049 0.25479 0.10799 1.00000
  Sr2 Sr 0.58951 0.74521 0.89201 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  S1 S 0.98496 0.23397 0.41404 1.00000
  S2 S 0.01504 0.76603 0.58596 1.00000
  S3 S 0.74517 0.24327 0.82869 1.00000
  S4 S 0.25483 0.75673 0.17131 1.00000
  O1 O 0.64938 0.41034 0.88827 1.00000
  O2 O 0.35062 0.58966 0.11173 1.00000
  O3 O 0.61195 0.22629 0.64511 1.00000
  O4 O 0.38805 0.77371 0.35489 1.00000
  O5 O 0.03535 0.24840 0.85504 1.00000
  O6 O 0.96465 0.75160 0.14496 1.00000
  O7 O 0.64819 0.09263 0.91032 1.00000
  O8 O 0.35181 0.90737 0.08968 1.00000
  O9 O 0.89123 0.35723 0.28129 1.00000
  O10 O 0.10877 0.64277 0.71871 1.00000
  O11 O 0.22339 0.14443 0.35498 1.00000
  O12 O 0.77661 0.85557 0.64502 1.00000
  O13 O 0.75687 0.07406 0.36825 1.00000
  O14 O 0.24313 0.92594 0.63175 1.00000

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