Navigation

HEAS Data Platform · Materials Science Database

Ti3AlAu2

Alexandria ALEX

Alex-ID: agm005771577 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ti3AlAu2
Alex-ID
agm005771577
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
101.11
ų
Cell a
2.9354
Å
Cell b
2.9354
Å
Cell c
11.7345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3AlAu2
Ti
3.00 · 50.0%
Al
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.3735
eV/atom
Corrected total energy
-36.2260
eV
Raw total energy
-36.2260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.3207
Total magnetisation
1.4562
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

TiAlAu Ti3Au TiAu

Computed at

2023-08-07 04:03:42.694945

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: agm005771577).

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 agm005771577
data_agm005771577
_cell_length_a     2.93537
_cell_length_b     2.93537
_cell_length_c     11.73454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.10945
_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 0.66337 1.00000
  Ti3 Ti 0.00000 0.00000 0.33663 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.83300 1.00000
  Au2 Au 0.50000 0.50000 0.16700 1.00000
Get direct link