Rb4Sn(SO)4

Alexandria ALEX

Alex-ID: agm005272014 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb4Sn(SO)4

Alex-ID

agm005272014

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

806.47

Å³

Cell a

8.3234

Cell b

8.5404

Cell c

12.4140

α angle

102.34

β angle

99.03

γ angle

106.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb4Sn(SO)4

8.00 · 30.8%

2.00 · 7.7%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.3529

eV/atom

Formation energy

-1.5053

eV/atom

Corrected total energy

-127.5689

Raw total energy

-116.6429

Electronic Structure

Indirect band gap

0.9937

Direct band gap

1.0157

DOS at Fermi level

-0.0728

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D4_18_spg2

Decomposition

Rb2SnS3 Rb2SO4

Computed at

2023-05-11 12:30:21.780949

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: agm005272014).

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 agm005272014
data_agm005272014
_cell_length_a     8.32336
_cell_length_b     8.54039
_cell_length_c     12.41405
_cell_angle_alpha  102.34193
_cell_angle_beta   99.03292
_cell_angle_gamma  105.99701
_cell_volume       806.47288
_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 0.30608 0.17412 0.51768 1.00000
  Rb2 Rb 0.69392 0.82588 0.48232 1.00000
  Rb3 Rb 0.92633 0.97668 0.82196 1.00000
  Rb4 Rb 0.07367 0.02332 0.17804 1.00000
  Rb5 Rb 0.61565 0.53436 0.87968 1.00000
  Rb6 Rb 0.38435 0.46564 0.12032 1.00000
  Rb7 Rb 0.82507 0.44484 0.61089 1.00000
  Rb8 Rb 0.17493 0.55516 0.38911 1.00000
  Sn1 Sn 0.35412 0.86104 0.73712 1.00000
  Sn2 Sn 0.64588 0.13896 0.26288 1.00000
  S1 S 0.45598 0.62149 0.64885 1.00000
  S2 S 0.54402 0.37851 0.35115 1.00000
  S3 S 0.09186 0.82943 0.60571 1.00000
  S4 S 0.90814 0.17057 0.39429 1.00000
  S5 S 0.30004 0.82553 0.95724 1.00000
  S6 S 0.69996 0.17447 0.04276 1.00000
  S7 S 0.60475 0.08220 0.70130 1.00000
  S8 S 0.39525 0.91780 0.29870 1.00000
  O1 O 0.57601 0.26317 0.71136 1.00000
  O2 O 0.42399 0.73683 0.28864 1.00000
  O3 O 0.66440 0.68544 0.69821 1.00000
  O4 O 0.33560 0.31456 0.30179 1.00000
  O5 O 0.33391 0.65883 0.95248 1.00000
  O6 O 0.66609 0.34117 0.04752 1.00000
  O7 O 0.11100 0.80795 0.94909 1.00000
  O8 O 0.88900 0.19205 0.05091 1.00000

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