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Ti2Cu5Au2

Alexandria ALEX

Alex-ID: agm009852764 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Cu5Au2
Alex-ID
agm009852764
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.12
ų
Cell a
6.0912
Å
Cell b
6.0912
Å
Cell c
6.0091
Å
α angle
72.18
°
β angle
72.18
°
γ angle
37.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Cu5Au2
Ti
2.00 · 22.2%
Cu
5.00 · 55.6%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.0744
eV/atom
Corrected total energy
-43.8134
eV
Raw total energy
-43.8134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
5.3851
Total magnetisation
1.3926
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

Cu TiAu

Computed at

2024-04-20 03:00:28.856817

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: agm009852764).

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 agm009852764
data_agm009852764
_cell_length_a     6.09116
_cell_length_b     6.09116
_cell_length_c     6.00907
_cell_angle_alpha  72.18262
_cell_angle_beta   72.18262
_cell_angle_gamma  37.73546
_cell_volume       129.11857
_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 0.56131 0.56131 0.67000 1.00000
  Ti2 Ti 0.43869 0.43869 0.33000 1.00000
  Cu1 Cu 0.66262 0.66262 0.00226 1.00000
  Cu2 Cu 0.33738 0.33738 0.99774 1.00000
  Cu3 Cu 0.78210 0.78210 0.31553 1.00000
  Cu4 Cu 0.21790 0.21790 0.68447 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.88161 0.88161 0.67408 1.00000
  Au2 Au 0.11839 0.11839 0.32592 1.00000
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