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Ti4Fe2O

Alexandria ALEX

Alex-ID: agm005267300 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ti4Fe2O
Alex-ID
agm005267300
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
392.96
ų
Cell a
8.2215
Å
Cell b
8.2215
Å
Cell c
8.2215
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Fe2O
Ti
16.00 · 57.1%
Fe
8.00 · 28.6%
O
4.00 · 14.3%

Energy & Stability

Energy above hull
0.5735
eV/atom
Formation energy
-0.5407
eV/atom
Corrected total energy
-228.9916
eV
Raw total energy
-204.3185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1526
Total magnetisation
13.6998
μB

Additional Information

Prototype ID

AB2C4_146_spg227

Decomposition

Ti2O TiFe

Computed at

2023-05-12 05:40:57.742710

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: agm005267300).

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 agm005267300
data_agm005267300
_cell_length_a     8.22154
_cell_length_b     8.22154
_cell_length_c     8.22154
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       392.95589
_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 0.06822 0.06822 0.43178 1.00000
  Ti2 Ti 0.18178 0.81822 0.18178 1.00000
  Ti3 Ti 0.81822 0.18178 0.81822 1.00000
  Ti4 Ti 0.81822 0.81822 0.18178 1.00000
  Ti5 Ti 0.81822 0.18178 0.18178 1.00000
  Ti6 Ti 0.18178 0.81822 0.81822 1.00000
  Ti7 Ti 0.43178 0.06822 0.06822 1.00000
  Ti8 Ti 0.06822 0.43178 0.06822 1.00000
  Ti9 Ti 0.43178 0.06822 0.43178 1.00000
  Ti10 Ti 0.06822 0.43178 0.43178 1.00000
  Ti11 Ti 0.18178 0.18178 0.81822 1.00000
  Ti12 Ti 0.43178 0.43178 0.06822 1.00000
  Ti13 Ti 0.62500 0.62500 0.62500 1.00000
  Ti14 Ti 0.62500 0.12500 0.62500 1.00000
  Ti15 Ti 0.62500 0.62500 0.12500 1.00000
  Ti16 Ti 0.12500 0.62500 0.62500 1.00000
  Fe1 Fe 0.41248 0.41248 0.41248 1.00000
  Fe2 Fe 0.83752 0.48743 0.83752 1.00000
  Fe3 Fe 0.83752 0.83752 0.48743 1.00000
  Fe4 Fe 0.48743 0.83752 0.83752 1.00000
  Fe5 Fe 0.41248 0.41248 0.76257 1.00000
  Fe6 Fe 0.76257 0.41248 0.41248 1.00000
  Fe7 Fe 0.41248 0.76257 0.41248 1.00000
  Fe8 Fe 0.83752 0.83752 0.83752 1.00000
  O1 O 0.12500 0.12500 0.12500 1.00000
  O2 O 0.12500 0.62500 0.12500 1.00000
  O3 O 0.12500 0.12500 0.62500 1.00000
  O4 O 0.62500 0.12500 0.12500 1.00000
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