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SrSn2Cl6O5

Alexandria ALEX

Alex-ID: agm005252295 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
SrSn2Cl6O5
Alex-ID
agm005252295
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
883.10
ų
Cell a
9.7898
Å
Cell b
9.7898
Å
Cell c
11.0811
Å
α angle
78.60
°
β angle
78.60
°
γ angle
116.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSn2Cl6O5
Sr
2.00 · 7.1%
Sn
4.00 · 14.3%
Cl
12.00 · 42.9%
O
10.00 · 35.7%

Energy & Stability

Energy above hull
0.4111
eV/atom
Formation energy
-1.3178
eV/atom
Corrected total energy
-120.9175
eV
Raw total energy
-113.8946
eV

Electronic Structure

Indirect band gap
0.8156
eV
Direct band gap
0.8156
eV
DOS at Fermi level
-0.4678
Total magnetisation
8.3010
μB

Additional Information

Prototype ID

AB2C5D6_22_spg15

Decomposition

Cl2O SnCl4 SrCl2 SnO2

Computed at

2023-05-12 11:52:51.364967

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: agm005252295).

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 agm005252295
data_agm005252295
_cell_length_a     9.78983
_cell_length_b     9.78983
_cell_length_c     11.08107
_cell_angle_alpha  78.59642
_cell_angle_beta   78.59642
_cell_angle_gamma  116.26165
_cell_volume       883.09808
_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 0.90845 0.09155 0.25000 1.00000
  Sr2 Sr 0.09155 0.90845 0.75000 1.00000
  Sn1 Sn 0.36117 0.16882 0.12437 1.00000
  Sn2 Sn 0.83118 0.63883 0.37563 1.00000
  Sn3 Sn 0.63883 0.83118 0.87563 1.00000
  Sn4 Sn 0.16882 0.36117 0.62437 1.00000
  Cl1 Cl 0.47662 0.13571 0.29311 1.00000
  Cl2 Cl 0.86429 0.52338 0.20689 1.00000
  Cl3 Cl 0.52338 0.86429 0.70689 1.00000
  Cl4 Cl 0.13571 0.47662 0.79311 1.00000
  Cl5 Cl 0.57739 0.37324 0.94626 1.00000
  Cl6 Cl 0.62676 0.42261 0.55374 1.00000
  Cl7 Cl 0.42261 0.62676 0.05374 1.00000
  Cl8 Cl 0.37324 0.57739 0.44626 1.00000
  Cl9 Cl 0.71522 0.06660 0.93488 1.00000
  Cl10 Cl 0.93340 0.28478 0.56512 1.00000
  Cl11 Cl 0.28478 0.93340 0.06512 1.00000
  Cl12 Cl 0.06660 0.71522 0.43488 1.00000
  O1 O 0.18183 0.19392 0.18997 1.00000
  O2 O 0.80608 0.81817 0.31003 1.00000
  O3 O 0.81817 0.80608 0.81003 1.00000
  O4 O 0.19392 0.18183 0.68997 1.00000
  O5 O 0.01789 0.06941 0.99923 1.00000
  O6 O 0.93059 0.98211 0.50077 1.00000
  O7 O 0.98211 0.93059 0.00077 1.00000
  O8 O 0.06941 0.01789 0.49923 1.00000
  O9 O 0.76057 0.23943 0.25000 1.00000
  O10 O 0.23943 0.76057 0.75000 1.00000
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