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Ti6Ga10Os

Alexandria ALEX

Alex-ID: agm006089703 · Space group: P-31m (#162)

Basic Information

Formula
Ti6Ga10Os
Alex-ID
agm006089703
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
274.71
ų
Cell a
5.3528
Å
Cell b
7.6981
Å
Cell c
7.6981
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Ga10Os
Ti
6.00 · 35.3%
Ga
10.00 · 58.8%
Os
1.00 · 5.9%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
-0.2703
eV/atom
Corrected total energy
-93.4872
eV
Raw total energy
-93.4872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3998
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C10_23_spg162

Decomposition

TiGa2 TiOs

Computed at

2023-08-07 12:41:07.839084

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: agm006089703).

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 agm006089703
data_agm006089703
_cell_length_a     5.35285
_cell_length_b     7.69810
_cell_length_c     7.69810
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.71492
_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 0.71086 0.38357 0.38357 1.00000
  Ti2 Ti 0.71086 1.00000 0.61643 1.00000
  Ti3 Ti 0.71086 0.61643 0.00000 1.00000
  Ti4 Ti 0.28914 0.61643 0.61643 1.00000
  Ti5 Ti 0.28914 0.00000 0.38357 1.00000
  Ti6 Ti 0.28914 0.38357 1.00000 1.00000
  Ga1 Ga 0.80667 0.74516 0.74516 1.00000
  Ga2 Ga 0.80667 1.00000 0.25484 1.00000
  Ga3 Ga 0.80667 0.25484 0.00000 1.00000
  Ga4 Ga 0.19333 0.25484 0.25484 1.00000
  Ga5 Ga 0.19333 0.00000 0.74516 1.00000
  Ga6 Ga 0.19333 0.74516 1.00000 1.00000
  Ga7 Ga 0.50000 0.33333 0.66667 1.00000
  Ga8 Ga 0.50000 0.66667 0.33333 1.00000
  Ga9 Ga 0.00000 0.66667 0.33333 1.00000
  Ga10 Ga 0.00000 0.33333 0.66667 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
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