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Ti10Ga6O

Alexandria ALEX

Alex-ID: agm023136012 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Ti10Ga6O
Alex-ID
agm023136012
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
264.27
ų
Cell a
7.6181
Å
Cell b
7.6181
Å
Cell c
5.2581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti10Ga6O
Ti
10.00 · 58.8%
Ga
6.00 · 35.3%
O
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7601
eV/atom
Corrected total energy
-115.0188
eV
Raw total energy
-114.3165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9108
Total magnetisation
0.3970
μB

Additional Information

Prototype ID

AB6C10_1_spg162

Decomposition

Ti10Ga6O

Computed at

2025-01-01 02:01:12

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: agm023136012).

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 agm023136012
data_agm023136012
_cell_length_a     7.61810
_cell_length_b     7.61810
_cell_length_c     5.25812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       264.27406
_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 0.00000 0.76765 0.25560 1.00000
  Ti2 Ti 0.23235 0.23235 0.25560 1.00000
  Ti3 Ti 0.76765 0.00000 0.25560 1.00000
  Ti4 Ti 0.00000 0.23235 0.74440 1.00000
  Ti5 Ti 0.76765 0.76765 0.74440 1.00000
  Ti6 Ti 0.23235 0.00000 0.74440 1.00000
  Ti7 Ti 0.33333 0.66667 0.50000 1.00000
  Ti8 Ti 0.66667 0.33333 0.50000 1.00000
  Ti9 Ti 0.66667 0.33333 0.00000 1.00000
  Ti10 Ti 0.33333 0.66667 0.00000 1.00000
  Ga1 Ga 0.00000 0.39872 0.24484 1.00000
  Ga2 Ga 0.60128 0.60128 0.24484 1.00000
  Ga3 Ga 0.39872 0.00000 0.24484 1.00000
  Ga4 Ga 0.00000 0.60128 0.75516 1.00000
  Ga5 Ga 0.39872 0.39872 0.75516 1.00000
  Ga6 Ga 0.60128 0.00000 0.75516 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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