Ti5Fe7O18

Alexandria ALEX

Alex-ID: agm005266065 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ti5Fe7O18

Alex-ID

agm005266065

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

322.07

Å³

Cell a

5.5781

Cell b

7.5572

Cell c

8.8763

α angle

112.76

β angle

105.65

γ angle

96.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti5Fe7O18

5.00 · 16.7%

7.00 · 23.3%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0585

eV/atom

Formation energy

-2.5836

eV/atom

Corrected total energy

-265.4699

Raw total energy

-233.6977

Electronic Structure

Indirect band gap

1.6187

Direct band gap

1.6350

DOS at Fermi level

0.0000

Total magnetisation

26.0001

μB

Additional Information

Prototype ID

A5B7C18_1_spg1

Decomposition

Ti2FeO5 Ti(FeO2)2 Fe2O3

Computed at

2023-05-14 13:55:59.230924

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: agm005266065).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005266065
data_agm005266065
_cell_length_a     5.57805
_cell_length_b     7.55719
_cell_length_c     8.87627
_cell_angle_alpha  112.75595
_cell_angle_beta   105.64979
_cell_angle_gamma  96.53678
_cell_volume       322.07111
_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
  Ti1 Ti 0.70619 0.14679 0.00162 1.00000
  Ti2 Ti 0.63222 0.19011 0.66772 1.00000
  Ti3 Ti 0.28266 0.84275 0.98878 1.00000
  Ti4 Ti 0.38154 0.81129 0.33369 1.00000
  Ti5 Ti 0.96747 0.52332 0.34324 1.00000
  Fe1 Fe 0.28763 0.35753 0.99465 1.00000
  Fe2 Fe 0.02259 0.48702 0.66374 1.00000
  Fe3 Fe 0.71368 0.64410 0.00341 1.00000
  Fe4 Fe 0.96373 0.02540 0.34088 1.00000
  Fe5 Fe 0.37407 0.30414 0.32773 1.00000
  Fe6 Fe 0.61441 0.68238 0.66632 1.00000
  Fe7 Fe 0.04752 0.98607 0.66648 1.00000
  O1 O 0.41917 0.15253 0.79243 1.00000
  O2 O 0.90749 0.17521 0.86982 1.00000
  O3 O 0.28416 0.55584 0.89214 1.00000
  O4 O 0.03913 0.78053 0.77378 1.00000
  O5 O 0.36762 0.11316 0.44979 1.00000
  O6 O 0.74026 0.46506 0.76102 1.00000
  O7 O 0.60254 0.86776 0.91315 1.00000
  O8 O 0.92867 0.19518 0.56197 1.00000
  O9 O 0.25096 0.51389 0.53434 1.00000
  O10 O 0.75186 0.48327 0.46200 1.00000
  O11 O 0.05837 0.80034 0.41820 1.00000
  O12 O 0.38988 0.13151 0.08512 1.00000
  O13 O 0.27502 0.53795 0.24487 1.00000
  O14 O 0.94795 0.20675 0.22413 1.00000
  O15 O 0.62568 0.88428 0.55346 1.00000
  O16 O 0.72453 0.44732 0.11585 1.00000
  O17 O 0.09346 0.83264 0.13562 1.00000
  O18 O 0.59957 0.85588 0.21403 1.00000

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