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Ti2Si2Au3

Alexandria ALEX

Alex-ID: agm009721852 · Space group: Cmcm (#63)

Basic Information

Formula
Ti2Si2Au3
Alex-ID
agm009721852
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
243.47
ų
Cell a
12.2627
Å
Cell b
12.2627
Å
Cell c
7.0874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Si2Au3
Ti
4.00 · 28.6%
Si
4.00 · 28.6%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2681
eV/atom
Formation energy
-0.1725
eV/atom
Corrected total energy
-75.3508
eV
Raw total energy
-75.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2588_spg2

Decomposition

TiSi Au

Computed at

2024-04-06 15:05:47

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: agm009721852).

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 agm009721852
data_agm009721852
_cell_length_a     12.26267
_cell_length_b     12.26267
_cell_length_c     7.08736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.79411
_cell_volume       243.47113
_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 0.36413 0.63587 0.75000 1.00000
  Ti2 Ti 0.63587 0.36413 0.25000 1.00000
  Ti3 Ti 0.61992 0.38008 0.75000 1.00000
  Ti4 Ti 0.38008 0.61992 0.25000 1.00000
  Si1 Si 0.81873 0.18127 0.02967 1.00000
  Si2 Si 0.18127 0.81873 0.97033 1.00000
  Si3 Si 0.18127 0.81873 0.52967 1.00000
  Si4 Si 0.81873 0.18127 0.47033 1.00000
  Au1 Au 0.24610 0.75390 0.25000 1.00000
  Au2 Au 0.75390 0.24610 0.75000 1.00000
  Au3 Au 0.94429 0.05571 0.52936 1.00000
  Au4 Au 0.05571 0.94429 0.47064 1.00000
  Au5 Au 0.05571 0.94429 0.02936 1.00000
  Au6 Au 0.94429 0.05571 0.97064 1.00000
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