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Ti2AlO4

Alexandria ALEX

Alex-ID: agm005288066 · Space group: I4_1/a (#88)

Basic Information

Formula
Ti2AlO4
Alex-ID
agm005288066
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
154.00
ų
Cell a
6.4697
Å
Cell b
6.4697
Å
Cell c
6.4697
Å
α angle
130.26
°
β angle
130.26
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlO4
Ti
4.00 · 28.6%
Al
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4020
eV/atom
Formation energy
-2.8348
eV/atom
Corrected total energy
-118.4235
eV
Raw total energy
-112.8052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6788
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_124_spg88

Decomposition

Ti2O3 Al2O3 TiO

Computed at

2023-05-06 18:21:09.267715

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: agm005288066).

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 agm005288066
data_agm005288066
_cell_length_a     6.46973
_cell_length_b     6.46973
_cell_length_c     6.46973
_cell_angle_alpha  130.26426
_cell_angle_beta   130.26426
_cell_angle_gamma  72.98465
_cell_volume       154.00288
_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 0.87500 0.62500 0.75000 1.00000
  Ti2 Ti 0.87500 0.12500 0.25000 1.00000
  Ti3 Ti 0.37500 0.12500 0.25000 1.00000
  Ti4 Ti 0.87500 0.12500 0.75000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  O1 O 0.66081 0.19425 0.91291 1.00000
  O2 O 0.28134 0.74790 0.08709 1.00000
  O3 O 0.08919 0.05575 0.58709 1.00000
  O4 O 0.46866 0.50210 0.41291 1.00000
  O5 O 0.94425 0.53134 0.03344 1.00000
  O6 O 0.49790 0.91081 0.96656 1.00000
  O7 O 0.25210 0.33919 0.53344 1.00000
  O8 O 0.80575 0.71866 0.46656 1.00000
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