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Ti5Al4Au

Alexandria ALEX

Alex-ID: agm003658843 · Space group: I4 (#79)

Basic Information

Formula
Ti5Al4Au
Alex-ID
agm003658843
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
178.71
ų
Cell a
5.4827
Å
Cell b
6.3333
Å
Cell c
6.3333
Å
α angle
79.20
°
β angle
64.35
°
γ angle
64.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Al4Au
Ti
5.00 · 50.0%
Al
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4253
eV/atom
Formation energy
-0.0043
eV/atom
Corrected total energy
-57.7770
eV
Raw total energy
-57.7770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ti6Al5Au Ti4Al3Au

Computed at

2022-04-06 03:41:46.485616

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: agm003658843).

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 agm003658843
data_agm003658843
_cell_length_a     5.48270
_cell_length_b     6.33332
_cell_length_c     6.33332
_cell_angle_alpha  79.20151
_cell_angle_beta   64.35170
_cell_angle_gamma  64.35170
_cell_volume       178.71413
_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 0.88285 0.39648 0.73007 1.00000
  Ti2 Ti 0.27934 0.73007 0.60352 1.00000
  Ti3 Ti 0.61292 0.26993 0.39648 1.00000
  Ti4 Ti 0.00940 0.60352 0.26993 1.00000
  Ti5 Ti 0.73901 1.00000 1.00000 1.00000
  Al1 Al 0.34095 0.35138 0.86292 1.00000
  Al2 Al 0.69233 0.86292 0.64862 1.00000
  Al3 Al 0.20387 0.13708 0.35138 1.00000
  Al4 Al 0.55525 0.64862 0.13708 1.00000
  Au1 Au 0.19438 0.00000 0.00000 1.00000
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