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Sr4CaFe2(SO3)2

Alexandria ALEX

Alex-ID: agm005255846 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Sr4CaFe2(SO3)2
Alex-ID
agm005255846
Elements
5
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
263.20
ų
Cell a
3.9635
Å
Cell b
3.9635
Å
Cell c
16.7545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaFe2(SO3)2
Sr
4.00 · 26.7%
Ca
1.00 · 6.7%
Fe
2.00 · 13.3%
S
2.00 · 13.3%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-2.5407
eV/atom
Corrected total energy
-101.7996
eV
Raw total energy
-90.7929
eV

Electronic Structure

Indirect band gap
1.2141
eV
Direct band gap
1.5869
eV
DOS at Fermi level
-0.0023
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D4E6_1_spg115

Decomposition

Sr2Fe2O5 CaO SrS

Computed at

2023-05-06 23:41:05.793138

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: agm005255846).

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 agm005255846
data_agm005255846
_cell_length_a     3.96346
_cell_length_b     3.96346
_cell_length_c     16.75448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.19630
_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 0.00000 0.50000 0.70354 1.00000
  Sr2 Sr 0.50000 0.00000 0.29646 1.00000
  Sr3 Sr 0.00000 0.50000 0.91734 1.00000
  Sr4 Sr 0.50000 0.00000 0.08266 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.82084 1.00000
  Fe2 Fe 0.00000 0.50000 0.17916 1.00000
  S1 S 0.50000 0.00000 0.61154 1.00000
  S2 S 0.00000 0.50000 0.38846 1.00000
  O1 O 0.00000 0.00000 0.80095 1.00000
  O2 O 0.50000 0.50000 0.80059 1.00000
  O3 O 0.50000 0.50000 0.19941 1.00000
  O4 O 0.00000 0.00000 0.19905 1.00000
  O5 O 0.50000 0.00000 0.93552 1.00000
  O6 O 0.00000 0.50000 0.06448 1.00000
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