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Ti2Au5

Alexandria ALEX

Alex-ID: agm009331983 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Au5
Alex-ID
agm009331983
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.69
ų
Cell a
6.5542
Å
Cell b
6.5542
Å
Cell c
7.2340
Å
α angle
68.95
°
β angle
68.95
°
γ angle
25.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Au5
Ti
2.00 · 28.6%
Au
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.2578
eV/atom
Corrected total energy
-33.9816
eV
Raw total energy
-33.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_205_spg12

Decomposition

TiAu4 TiAu2

Computed at

2024-03-18 21:22:29

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: agm009331983).

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 agm009331983
data_agm009331983
_cell_length_a     6.55424
_cell_length_b     6.55424
_cell_length_c     7.23404
_cell_angle_alpha  68.95354
_cell_angle_beta   68.95354
_cell_angle_gamma  25.12556
_cell_volume       122.69390
_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 0.42196 0.42196 0.22734 1.00000
  Ti2 Ti 0.57804 0.57804 0.77266 1.00000
  Au1 Au 0.71665 0.71665 0.35119 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.28335 0.28335 0.64881 1.00000
  Au4 Au 0.87156 0.87156 0.93543 1.00000
  Au5 Au 0.12844 0.12844 0.06457 1.00000
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