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Sr3Fe2S2O5

Alexandria ALEX

Alex-ID: agm005259199 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3Fe2S2O5
Alex-ID
agm005259199
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.94
ų
Cell a
11.7786
Å
Cell b
11.7786
Å
Cell c
11.7786
Å
α angle
160.34
°
β angle
160.34
°
γ angle
27.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Fe2S2O5
Sr
3.00 · 25.0%
Fe
2.00 · 16.7%
S
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
-2.1859
eV/atom
Corrected total energy
-81.2702
eV
Raw total energy
-70.9658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.6561
Total magnetisation
8.0651
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

Sr2Fe2O5 SrSO4 FeO SrS

Computed at

2023-05-05 08:00:25.238402

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: agm005259199).

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 agm005259199
data_agm005259199
_cell_length_a     11.77855
_cell_length_b     11.77855
_cell_length_c     11.77855
_cell_angle_alpha  160.33641
_cell_angle_beta   160.33641
_cell_angle_gamma  27.94851
_cell_volume       184.94464
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.66319 0.66319 0.00000 1.00000
  Sr3 Sr 0.33681 0.33681 0.00000 1.00000
  Fe1 Fe 0.08448 0.08448 0.00000 1.00000
  Fe2 Fe 0.91552 0.91552 0.00000 1.00000
  S1 S 0.19662 0.19662 0.00000 1.00000
  S2 S 0.80338 0.80338 0.00000 1.00000
  O1 O 0.58738 0.08738 0.50000 1.00000
  O2 O 0.08738 0.58738 0.50000 1.00000
  O3 O 0.41262 0.91262 0.50000 1.00000
  O4 O 0.91262 0.41262 0.50000 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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