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Ti6AlAu

Alexandria ALEX

Alex-ID: agm005753592 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ti6AlAu
Alex-ID
agm005753592
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
134.54
ų
Cell a
4.7285
Å
Cell b
5.7324
Å
Cell c
5.7324
Å
α angle
120.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6AlAu
Ti
6.00 · 75.0%
Al
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.2252
eV/atom
Corrected total energy
-56.1942
eV
Raw total energy
-56.1942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
14.2185
Total magnetisation
0.5208
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Ti3Al Ti3Au

Computed at

2023-07-24 16:01:57.668120

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: agm005753592).

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 agm005753592
data_agm005753592
_cell_length_a     4.72852
_cell_length_b     5.73236
_cell_length_c     5.73236
_cell_angle_alpha  120.01518
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.54134
_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 0.09287 0.42161 1.00000
  Ti2 Ti 0.00000 0.57839 0.90713 1.00000
  Ti3 Ti 0.00000 0.57835 0.42165 1.00000
  Ti4 Ti 0.50000 0.41595 0.08290 1.00000
  Ti5 Ti 0.50000 0.91710 0.58405 1.00000
  Ti6 Ti 0.50000 0.91712 0.08288 1.00000
  Al1 Al 0.50000 0.41668 0.58332 1.00000
  Au1 Au 0.00000 0.08323 0.91677 1.00000
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