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Ti2AlAu3

Alexandria ALEX

Alex-ID: agm005706016 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2AlAu3
Alex-ID
agm005706016
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.60
ų
Cell a
4.4768
Å
Cell b
7.1291
Å
Cell c
6.7548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlAu3
Ti
4.00 · 33.3%
Al
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.3936
eV/atom
Corrected total energy
-63.4583
eV
Raw total energy
-63.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
8.0197
Total magnetisation
2.8868
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

TiAlAu TiAu2

Computed at

2023-08-26 18:28:48.332062

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: agm005706016).

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 agm005706016
data_agm005706016
_cell_length_a     4.47679
_cell_length_b     7.12914
_cell_length_c     6.75479
_cell_angle_alpha  89.99978
_cell_angle_beta   89.99878
_cell_angle_gamma  71.63305
_cell_volume       204.60145
_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 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.34114 0.31797 0.50000 1.00000
  Ti4 Ti 0.65886 0.68203 0.50000 1.00000
  Al1 Al 0.33633 0.32745 0.00000 1.00000
  Al2 Al 0.66367 0.67255 1.00000 1.00000
  Au1 Au 0.82747 0.34543 0.76191 1.00000
  Au2 Au 0.50000 1.00000 0.23251 1.00000
  Au3 Au 0.17253 0.65457 0.23809 1.00000
  Au4 Au 0.82747 0.34543 0.23809 1.00000
  Au5 Au 0.17253 0.65457 0.76191 1.00000
  Au6 Au 0.50000 0.00000 0.76749 1.00000
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