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Pt(Cl3F)2

Alexandria ALEX

Alex-ID: agm005691981 · Space group: P-1 (#2)

Basic Information

Formula
Pt(Cl3F)2
Alex-ID
agm005691981
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
238.57
ų
Cell a
3.6091
Å
Cell b
5.3154
Å
Cell c
14.1189
Å
α angle
64.09
°
β angle
79.56
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt(Cl3F)2
Pt
1.00 · 11.1%
Cl
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.8229
eV/atom
Corrected total energy
-23.8584
eV
Raw total energy
-23.8584
eV

Electronic Structure

Indirect band gap
0.3372
eV
Direct band gap
0.7889
eV
DOS at Fermi level
0.2893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2227_spg2

Decomposition

Cl5F PtCl4 PtF4

Computed at

2023-07-07 04:49:48.493022

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: agm005691981).

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 agm005691981
data_agm005691981
_cell_length_a     3.60915
_cell_length_b     5.31539
_cell_length_c     14.11893
_cell_angle_alpha  64.09079
_cell_angle_beta   79.55703
_cell_angle_gamma  90.15921
_cell_volume       238.56680
_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 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.58989 0.20748 0.92696 1.00000
  Cl2 Cl 0.41011 0.79252 0.07304 1.00000
  Cl3 Cl 0.60742 0.39752 0.35232 1.00000
  Cl4 Cl 0.94322 0.18063 0.57811 1.00000
  Cl5 Cl 0.39258 0.60248 0.64768 1.00000
  Cl6 Cl 0.05678 0.81937 0.42189 1.00000
  F1 F 0.76764 0.54795 0.88167 1.00000
  F2 F 0.23236 0.45205 0.11833 1.00000
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