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KPtCl5

Alexandria ALEX

Alex-ID: agm005753455 · Space group: C2/c (#15)

Basic Information

Formula
KPtCl5
Alex-ID
agm005753455
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
428.81
ų
Cell a
7.7238
Å
Cell b
7.7238
Å
Cell c
9.8959
Å
α angle
82.47
°
β angle
120.87
°
γ angle
120.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPtCl5
K
2.00 · 14.3%
Pt
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-1.2409
eV/atom
Corrected total energy
-44.2922
eV
Raw total energy
-44.2922
eV

Electronic Structure

Indirect band gap
0.2578
eV
Direct band gap
0.2992
eV
DOS at Fermi level
2.6149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

K2PtCl6 PtCl4

Computed at

2023-07-13 23:56:38.686408

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: agm005753455).

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 agm005753455
data_agm005753455
_cell_length_a     7.72384
_cell_length_b     7.72384
_cell_length_c     9.89589
_cell_angle_alpha  82.46954
_cell_angle_beta   120.87196
_cell_angle_gamma  120.69642
_cell_volume       428.81403
_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 0.77789 0.52789 0.25000 1.00000
  K2 K 0.22211 0.47211 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.75983 0.91716 0.10546 1.00000
  Cl2 Cl 0.18441 0.91641 0.53001 1.00000
  Cl3 Cl 0.68830 0.34563 0.60546 1.00000
  Cl4 Cl 0.35798 0.10798 0.25000 1.00000
  Cl5 Cl 0.88640 0.65440 0.96999 1.00000
  Cl6 Cl 0.11360 0.34560 0.03001 1.00000
  Cl7 Cl 0.64202 0.89202 0.75000 1.00000
  Cl8 Cl 0.31170 0.65437 0.39454 1.00000
  Cl9 Cl 0.81559 0.08359 0.46999 1.00000
  Cl10 Cl 0.24017 0.08284 0.89454 1.00000
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