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Ti3GaAu

Alexandria ALEX

Alex-ID: agm005904058 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3GaAu
Alex-ID
agm005904058
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
182.44
ų
Cell a
4.9920
Å
Cell b
5.1541
Å
Cell c
7.5446
Å
α angle
109.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3GaAu
Ti
6.00 · 60.0%
Ga
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3689
eV/atom
Formation energy
-0.0450
eV/atom
Corrected total energy
-60.4332
eV
Raw total energy
-60.4332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.4247
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

Ti6Ga5Au Ti3Au TiAu

Computed at

2023-07-06 02:31:00.109286

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: agm005904058).

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 agm005904058
data_agm005904058
_cell_length_a     4.99202
_cell_length_b     5.15414
_cell_length_c     7.54455
_cell_angle_alpha  109.97319
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.44233
_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 0.75000 0.91447 0.31934 1.00000
  Ti2 Ti 0.75000 0.40487 0.31934 1.00000
  Ti3 Ti 0.25000 0.59513 0.68066 1.00000
  Ti4 Ti 0.25000 0.08553 0.68066 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Ti6 Ti 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.75000 0.46388 0.92776 1.00000
  Ga2 Ga 0.25000 0.53612 0.07224 1.00000
  Au1 Au 0.75000 0.82543 0.65085 1.00000
  Au2 Au 0.25000 0.17457 0.34915 1.00000
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