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Sr8Ti(FeO5)3

Alexandria ALEX

Alex-ID: agm011007302 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Sr8Ti(FeO5)3
Alex-ID
agm011007302
Elements
4
Sites
27
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
384.66
ų
Cell a
3.9152
Å
Cell b
7.7288
Å
Cell c
12.7122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ti(FeO5)3
Sr
8.00 · 29.6%
Ti
1.00 · 3.7%
Fe
3.00 · 11.1%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-2.8090
eV/atom
Corrected total energy
-197.0155
eV
Raw total energy
-178.2822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
2.1257
Total magnetisation
11.9963
μB

Additional Information

Prototype ID

AB3C8D15_5_spg10

Decomposition

Sr12Fe8O25 Sr2FeO4 Sr2TiO4 SrO

Computed at

2024-08-25 00:01:52.854452

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: agm011007302).

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 agm011007302
data_agm011007302
_cell_length_a     3.91517
_cell_length_b     7.72876
_cell_length_c     12.71221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.66351
_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 0.00000 0.84436 1.00000
  Sr2 Sr 0.00000 0.00000 0.15564 1.00000
  Sr3 Sr 0.50000 0.75403 0.35866 1.00000
  Sr4 Sr 0.50000 0.24597 0.64134 1.00000
  Sr5 Sr 0.50000 0.24597 0.35866 1.00000
  Sr6 Sr 0.50000 0.75403 0.64134 1.00000
  Sr7 Sr 0.00000 0.50000 0.85380 1.00000
  Sr8 Sr 0.00000 0.50000 0.14620 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.25288 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.74712 0.00000 1.00000
  O1 O 0.00000 0.20811 0.00000 1.00000
  O2 O 0.50000 0.23086 0.15858 1.00000
  O3 O 0.00000 0.00000 0.65175 1.00000
  O4 O 0.50000 0.00000 0.50000 1.00000
  O5 O 0.00000 0.00000 0.34825 1.00000
  O6 O 0.00000 0.79189 0.00000 1.00000
  O7 O 0.50000 0.76914 0.84142 1.00000
  O8 O 0.00000 0.75117 0.50000 1.00000
  O9 O 0.50000 0.76914 0.15858 1.00000
  O10 O 0.50000 0.50000 0.00000 1.00000
  O11 O 0.00000 0.50000 0.65985 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.00000 0.50000 0.34015 1.00000
  O14 O 0.50000 0.23086 0.84142 1.00000
  O15 O 0.00000 0.24883 0.50000 1.00000
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