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TiAu3

Alexandria ALEX

Alex-ID: agm024274856 · Space group: P1 (#1)

Basic Information

Formula
TiAu3
Alex-ID
agm024274856
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
211.10
ų
Cell a
5.0618
Å
Cell b
4.9299
Å
Cell c
8.9353
Å
α angle
83.54
°
β angle
75.38
°
γ angle
78.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAu3
Ti
3.00 · 25.0%
Au
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.2384
eV/atom
Corrected total energy
-56.0414
eV
Raw total energy
-56.0414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
8.0321
Total magnetisation
2.1743
μB

Additional Information

Prototype ID

AB3_5400_spg8

Decomposition

TiAu4 TiAu2

Computed at

2025-05-17 16:06:28

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: agm024274856).

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 agm024274856
data_agm024274856
_cell_length_a     5.06182
_cell_length_b     4.92990
_cell_length_c     8.93533
_cell_angle_alpha  83.54393
_cell_angle_beta   75.38359
_cell_angle_gamma  78.68514
_cell_volume       211.09915
_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 0.97218 0.02807 0.87255 1.00000
  Ti2 Ti 0.55915 0.74730 0.78927 1.00000
  Ti3 Ti 0.62477 0.01273 0.21176 1.00000
  Au1 Au 0.40756 0.24786 0.95455 1.00000
  Au2 Au 0.79227 0.52611 0.03971 1.00000
  Au3 Au 0.87131 0.75605 0.45776 1.00000
  Au4 Au 0.72098 0.25246 0.63161 1.00000
  Au5 Au 0.30186 0.01089 0.54700 1.00000
  Au6 Au 0.12822 0.52440 0.71809 1.00000
  Au7 Au 0.46360 0.50981 0.36649 1.00000
  Au8 Au 0.04851 0.25265 0.28890 1.00000
  Au9 Au 0.20518 0.77553 0.11697 1.00000
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