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Ti(AuCl3)2

Alexandria ALEX

Alex-ID: agm005684685 · Space group: C2/c (#15)

Basic Information

Formula
Ti(AuCl3)2
Alex-ID
agm005684685
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
573.09
ų
Cell a
14.5733
Å
Cell b
7.2600
Å
Cell c
7.2600
Å
α angle
122.66
°
β angle
77.16
°
γ angle
77.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(AuCl3)2
Ti
2.00 · 11.1%
Au
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-1.2944
eV/atom
Corrected total energy
-67.2444
eV
Raw total energy
-67.2444
eV

Electronic Structure

Indirect band gap
0.9066
eV
Direct band gap
0.9066
eV
DOS at Fermi level
-0.1856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2144_spg15

Decomposition

AuCl TiCl4

Computed at

2023-07-06 21:42:47.122886

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: agm005684685).

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 agm005684685
data_agm005684685
_cell_length_a     14.57328
_cell_length_b     7.25999
_cell_length_c     7.25999
_cell_angle_alpha  122.66142
_cell_angle_beta   77.15890
_cell_angle_gamma  77.15891
_cell_volume       573.08657
_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 0.25000 0.12642 0.87358 1.00000
  Ti2 Ti 0.75000 0.87358 0.12642 1.00000
  Au1 Au 0.13721 0.66774 0.59128 1.00000
  Au2 Au 0.36279 0.40872 0.33226 1.00000
  Au3 Au 0.86279 0.33226 0.40872 1.00000
  Au4 Au 0.63721 0.59128 0.66774 1.00000
  Cl1 Cl 0.39618 0.74836 0.52447 1.00000
  Cl2 Cl 0.10382 0.47553 0.25164 1.00000
  Cl3 Cl 0.60382 0.25164 0.47553 1.00000
  Cl4 Cl 0.89618 0.52447 0.74836 1.00000
  Cl5 Cl 0.84085 0.84235 0.32260 1.00000
  Cl6 Cl 0.65915 0.67740 0.15765 1.00000
  Cl7 Cl 0.15915 0.15765 0.67740 1.00000
  Cl8 Cl 0.34085 0.32260 0.84235 1.00000
  Cl9 Cl 0.16385 0.88509 0.93872 1.00000
  Cl10 Cl 0.33615 0.06128 0.11491 1.00000
  Cl11 Cl 0.83615 0.11491 0.06128 1.00000
  Cl12 Cl 0.66385 0.93872 0.88509 1.00000
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