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K(PtCl4)2

Alexandria ALEX

Alex-ID: agm005996086 · Space group: C2/m (#12)

Basic Information

Formula
K(PtCl4)2
Alex-ID
agm005996086
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.04
ų
Cell a
5.3524
Å
Cell b
7.7261
Å
Cell c
10.7742
Å
α angle
133.94
°
β angle
90.22
°
γ angle
100.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(PtCl4)2
K
1.00 · 9.1%
Pt
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-1.0083
eV/atom
Corrected total energy
-34.4005
eV
Raw total energy
-34.4005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1484_spg12

Decomposition

PtCl3 K2PtCl6 PtCl4

Computed at

2023-09-25 22:12:24

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: agm005996086).

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 agm005996086
data_agm005996086
_cell_length_a     5.35240
_cell_length_b     7.72610
_cell_length_c     10.77419
_cell_angle_alpha  133.93712
_cell_angle_beta   90.22244
_cell_angle_gamma  100.01521
_cell_volume       311.03835
_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
  K1 K 0.00000 0.00000 0.99999 1.00000
  Pt1 Pt 0.29749 0.23240 0.61610 1.00000
  Pt2 Pt 0.70251 0.76760 0.38388 1.00000
  Cl1 Cl 0.20662 0.79440 0.39720 1.00000
  Cl2 Cl 0.79338 0.20560 0.60276 1.00000
  Cl3 Cl 0.70823 0.77276 0.17318 1.00000
  Cl4 Cl 0.28928 0.23030 0.40177 1.00000
  Cl5 Cl 0.40009 0.66168 0.83063 1.00000
  Cl6 Cl 0.29177 0.22724 0.82681 1.00000
  Cl7 Cl 0.71072 0.76969 0.59821 1.00000
  Cl8 Cl 0.59991 0.33832 0.16937 1.00000
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