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Sn2(SO4)3

Alexandria ALEX

Alex-ID: agm005251353 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Sn2(SO4)3
Alex-ID
agm005251353
Elements
3
Sites
34
Space group
R-3c (#167)
Crystal system
trigonal
Volume
552.59
ų
Cell a
9.2550
Å
Cell b
9.2550
Å
Cell c
9.2550
Å
α angle
59.38
°
β angle
59.38
°
γ angle
59.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2(SO4)3
Sn
4.00 · 11.8%
S
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-1.8795
eV/atom
Corrected total energy
-223.6756
eV
Raw total energy
-202.8398
eV

Electronic Structure

Indirect band gap
0.1152
eV
Direct band gap
0.1152
eV
DOS at Fermi level
10.4395
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C12_0_spg15

Decomposition

Sn2(SO4)3

Computed at

2024-10-06 20:16:32

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: agm005251353).

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 agm005251353
data_agm005251353
_cell_length_a     9.25502
_cell_length_b     9.25502
_cell_length_c     9.25502
_cell_angle_alpha  59.37560
_cell_angle_beta   59.37560
_cell_angle_gamma  59.37560
_cell_volume       552.58766
_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
  Sn1 Sn 0.85400 0.85400 0.85400 1.00000
  Sn2 Sn 0.64600 0.64600 0.64600 1.00000
  Sn3 Sn 0.14600 0.14600 0.14600 1.00000
  Sn4 Sn 0.35400 0.35400 0.35400 1.00000
  S1 S 0.25000 0.55704 0.94296 1.00000
  S2 S 0.44296 0.05704 0.75000 1.00000
  S3 S 0.05704 0.75000 0.44296 1.00000
  S4 S 0.94296 0.25000 0.55704 1.00000
  S5 S 0.55704 0.94296 0.25000 1.00000
  S6 S 0.75000 0.44296 0.05704 1.00000
  O1 O 0.40446 0.57444 0.77256 1.00000
  O2 O 0.22744 0.59554 0.42556 1.00000
  O3 O 0.40775 0.97354 0.20606 1.00000
  O4 O 0.52646 0.09225 0.29394 1.00000
  O5 O 0.09554 0.72744 0.92556 1.00000
  O6 O 0.27256 0.07444 0.90446 1.00000
  O7 O 0.42556 0.22744 0.59554 1.00000
  O8 O 0.70606 0.47354 0.90775 1.00000
  O9 O 0.02646 0.79394 0.59225 1.00000
  O10 O 0.79394 0.59225 0.02646 1.00000
  O11 O 0.90775 0.70606 0.47354 1.00000
  O12 O 0.07444 0.90446 0.27256 1.00000
  O13 O 0.92556 0.09554 0.72744 1.00000
  O14 O 0.20606 0.40775 0.97354 1.00000
  O15 O 0.09225 0.29394 0.52646 1.00000
  O16 O 0.29394 0.52646 0.09225 1.00000
  O17 O 0.97354 0.20606 0.40775 1.00000
  O18 O 0.57444 0.77256 0.40446 1.00000
  O19 O 0.72744 0.92556 0.09554 1.00000
  O20 O 0.90446 0.27256 0.07444 1.00000
  O21 O 0.59225 0.02646 0.79394 1.00000
  O22 O 0.47354 0.90775 0.70606 1.00000
  O23 O 0.77256 0.40446 0.57444 1.00000
  O24 O 0.59554 0.42556 0.22744 1.00000
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