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Ti5GaO

Alexandria ALEX

Alex-ID: agm003758166 · Space group: C2/c (#15)

Basic Information

Formula
Ti5GaO
Alex-ID
agm003758166
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.63
ų
Cell a
5.3754
Å
Cell b
5.3754
Å
Cell c
8.8314
Å
α angle
71.65
°
β angle
71.65
°
γ angle
62.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5GaO
Ti
10.00 · 71.4%
Ga
2.00 · 14.3%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.9373
eV/atom
Corrected total energy
-108.0472
eV
Raw total energy
-106.6426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
14.7515
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

ABC5_333_spg15

Decomposition

Ti3Ga Ti3O Ti3GaO

Computed at

2022-04-19 19:14:54.357175

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: agm003758166).

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 agm003758166
data_agm003758166
_cell_length_a     5.37544
_cell_length_b     5.37544
_cell_length_c     8.83138
_cell_angle_alpha  71.65494
_cell_angle_beta   71.65494
_cell_angle_gamma  62.02775
_cell_volume       209.62590
_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 0.00095 0.60069 0.12835 1.00000
  Ti2 Ti 0.18623 0.56334 0.54626 1.00000
  Ti3 Ti 0.60069 0.00095 0.62835 1.00000
  Ti4 Ti 0.96289 0.03711 0.25000 1.00000
  Ti5 Ti 0.43666 0.81377 0.95374 1.00000
  Ti6 Ti 0.56334 0.18623 0.04626 1.00000
  Ti7 Ti 0.03711 0.96289 0.75000 1.00000
  Ti8 Ti 0.39931 0.99905 0.37165 1.00000
  Ti9 Ti 0.81377 0.43666 0.45374 1.00000
  Ti10 Ti 0.99905 0.39931 0.87165 1.00000
  Ga1 Ga 0.47758 0.52242 0.25000 1.00000
  Ga2 Ga 0.52242 0.47758 0.75000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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