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Sr2TiFeO5

Alexandria ALEX

Alex-ID: agm005149796 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2TiFeO5
Alex-ID
agm005149796
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
247.61
ų
Cell a
3.2605
Å
Cell b
7.1181
Å
Cell c
10.9602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TiFeO5
Sr
4.00 · 22.2%
Ti
2.00 · 11.1%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-2.9233
eV/atom
Corrected total energy
-141.6748
eV
Raw total energy
-129.1859
eV

Electronic Structure

Indirect band gap
1.4018
eV
Direct band gap
1.6675
eV
DOS at Fermi level
-0.0004
Total magnetisation
8.0027
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Sr2TiO4 FeO

Computed at

2023-01-25 23:07:14.070106

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: agm005149796).

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 agm005149796
data_agm005149796
_cell_length_a     3.26047
_cell_length_b     7.11813
_cell_length_c     10.96016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.23972
_cell_volume       247.60743
_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 0.86217 0.72433 0.79646 1.00000
  Sr2 Sr 0.09230 0.18461 0.66628 1.00000
  Sr3 Sr 0.13783 0.27567 0.29646 1.00000
  Sr4 Sr 0.90770 0.81539 0.16628 1.00000
  Ti1 Ti 0.77967 0.55934 0.51922 1.00000
  Ti2 Ti 0.22033 0.44066 0.01922 1.00000
  Fe1 Fe 0.54792 0.09584 0.94957 1.00000
  Fe2 Fe 0.45208 0.90416 0.44957 1.00000
  O1 O 0.35450 0.70900 0.99733 1.00000
  O2 O 0.70107 0.40214 0.90882 1.00000
  O3 O 0.49870 0.99740 0.78582 1.00000
  O4 O 0.27107 0.54214 0.64470 1.00000
  O5 O 0.92536 0.85072 0.55578 1.00000
  O6 O 0.64550 0.29100 0.49733 1.00000
  O7 O 0.29893 0.59786 0.40882 1.00000
  O8 O 0.50130 0.00260 0.28582 1.00000
  O9 O 0.72893 0.45786 0.14470 1.00000
  O10 O 0.07464 0.14928 0.05578 1.00000
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