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Pt(AuCl3)2

Alexandria ALEX

Alex-ID: agm005685168 · Space group: C2/c (#15)

Basic Information

Formula
Pt(AuCl3)2
Alex-ID
agm005685168
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
519.90
ų
Cell a
6.3395
Å
Cell b
9.1255
Å
Cell c
9.1255
Å
α angle
82.05
°
β angle
85.41
°
γ angle
85.41
°

Composition

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

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.6179
eV/atom
Corrected total energy
-51.4533
eV
Raw total energy
-51.4533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.7298
Total magnetisation
0.7750
μB

Additional Information

Prototype ID

AB2C6_850_spg15

Decomposition

AuCl2 PtCl3 AuCl

Computed at

2023-07-06 20:17:41.885148

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: agm005685168).

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 agm005685168
data_agm005685168
_cell_length_a     6.33947
_cell_length_b     9.12552
_cell_length_c     9.12552
_cell_angle_alpha  82.05232
_cell_angle_beta   85.41354
_cell_angle_gamma  85.41355
_cell_volume       519.90403
_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
  Pt1 Pt 0.25000 0.07539 0.92461 1.00000
  Pt2 Pt 0.75000 0.92461 0.07539 1.00000
  Au1 Au 0.31648 0.49981 0.69877 1.00000
  Au2 Au 0.18352 0.30123 0.50019 1.00000
  Au3 Au 0.68352 0.50019 0.30123 1.00000
  Au4 Au 0.81648 0.69877 0.49981 1.00000
  Cl1 Cl 0.28159 0.72156 0.54619 1.00000
  Cl2 Cl 0.21841 0.45381 0.27844 1.00000
  Cl3 Cl 0.71841 0.27844 0.45381 1.00000
  Cl4 Cl 0.78159 0.54619 0.72156 1.00000
  Cl5 Cl 0.87824 0.89602 0.31422 1.00000
  Cl6 Cl 0.62176 0.68578 0.10398 1.00000
  Cl7 Cl 0.12176 0.10398 0.68578 1.00000
  Cl8 Cl 0.37824 0.31422 0.89602 1.00000
  Cl9 Cl 0.09601 0.83870 0.96980 1.00000
  Cl10 Cl 0.40399 0.03020 0.16130 1.00000
  Cl11 Cl 0.90399 0.16130 0.03020 1.00000
  Cl12 Cl 0.59601 0.96980 0.83870 1.00000
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