Ti6Ga16Os7

Alexandria ALEX

Alex-ID: agm005269263 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ti6Ga16Os7

Alex-ID

agm005269263

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

459.10

Å³

Cell a

8.6591

Cell b

8.6591

Cell c

8.6591

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti6Ga16Os7

6.00 · 20.7%

16.00 · 55.2%

7.00 · 24.1%

Energy & Stability

Energy above hull

0.1377

eV/atom

Formation energy

-0.2789

eV/atom

Corrected total energy

-182.5350

Raw total energy

-182.5350

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.4608

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B7C16_3_spg225

Decomposition

TiGa2 Ga3Os TiOs

Computed at

2023-05-12 15:20:37.321930

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: agm005269263).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005269263
data_agm005269263
_cell_length_a     8.65912
_cell_length_b     8.65912
_cell_length_c     8.65912
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       459.09877
_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 0.21151 0.78849 0.78849 1.00000
  Ti2 Ti 0.21151 0.21151 0.78849 1.00000
  Ti3 Ti 0.21151 0.78849 0.21151 1.00000
  Ti4 Ti 0.78849 0.21151 0.21151 1.00000
  Ti5 Ti 0.78849 0.78849 0.21151 1.00000
  Ti6 Ti 0.78849 0.21151 0.78849 1.00000
  Ga1 Ga 0.44014 0.85329 0.85329 1.00000
  Ga2 Ga 0.85329 0.85329 0.44014 1.00000
  Ga3 Ga 0.85329 0.44014 0.85329 1.00000
  Ga4 Ga 0.85329 0.85329 0.85329 1.00000
  Ga5 Ga 0.55986 0.14671 0.14671 1.00000
  Ga6 Ga 0.14671 0.14671 0.55986 1.00000
  Ga7 Ga 0.14671 0.55986 0.14671 1.00000
  Ga8 Ga 0.14671 0.14671 0.14671 1.00000
  Ga9 Ga 0.12698 0.62434 0.62434 1.00000
  Ga10 Ga 0.62434 0.62434 0.12698 1.00000
  Ga11 Ga 0.62434 0.12698 0.62434 1.00000
  Ga12 Ga 0.62434 0.62434 0.62434 1.00000
  Ga13 Ga 0.87302 0.37566 0.37566 1.00000
  Ga14 Ga 0.37566 0.37566 0.87302 1.00000
  Ga15 Ga 0.37566 0.87302 0.37566 1.00000
  Ga16 Ga 0.37566 0.37566 0.37566 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.50000 0.50000 0.00000 1.00000
  Os4 Os 0.50000 0.00000 0.50000 1.00000
  Os5 Os 0.00000 0.50000 0.50000 1.00000
  Os6 Os 0.00000 0.00000 0.50000 1.00000
  Os7 Os 0.00000 0.50000 0.00000 1.00000

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