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Sr3SO6

Alexandria ALEX

Alex-ID: agm002175136 · Space group: R-3 (#148)

Basic Information

Formula
Sr3SO6
Alex-ID
agm002175136
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
131.95
ų
Cell a
5.7691
Å
Cell b
5.7690
Å
Cell c
5.6617
Å
α angle
59.37
°
β angle
59.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3SO6
Sr
3.00 · 30.0%
S
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3129
eV/atom
Formation energy
-2.6071
eV/atom
Corrected total energy
-65.0163
eV
Raw total energy
-60.1391
eV

Electronic Structure

Indirect band gap
3.5326
eV
Direct band gap
3.5934
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

SrSO4 SrO

Computed at

2018-06-09 07:47:16

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: agm002175136).

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 agm002175136
data_agm002175136
_cell_length_a     5.76913
_cell_length_b     5.76900
_cell_length_c     5.66168
_cell_angle_alpha  59.36560
_cell_angle_beta   59.36542
_cell_angle_gamma  59.99625
_cell_volume       131.94632
_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 0.65000 0.65000 0.05001 1.00000
  Sr2 Sr 0.39586 0.39588 0.81245 1.00000
  Sr3 Sr 0.90415 0.90413 0.28753 1.00000
  S1 S 0.15000 0.15000 0.55000 1.00000
  O1 O 0.35111 0.89238 0.76469 1.00000
  O2 O 0.30808 0.94886 0.33536 1.00000
  O3 O 0.94888 0.40762 0.33531 1.00000
  O4 O 0.99191 0.35113 0.76465 1.00000
  O5 O 0.89235 0.99187 0.76486 1.00000
  O6 O 0.40766 0.30813 0.33514 1.00000
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