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PtCl2

Alexandria ALEX

Alex-ID: agm002142575 · Space group: P2_1/c (#14)

Basic Information

Formula
PtCl2
Alex-ID
agm002142575
Elements
2
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
328.87
ų
Cell a
5.7636
Å
Cell b
6.3736
Å
Cell c
8.9541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtCl2
Pt
4.00 · 33.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.7436
eV/atom
Corrected total energy
-43.3061
eV
Raw total energy
-43.3061
eV

Electronic Structure

Indirect band gap
1.5504
eV
Direct band gap
1.6107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_472_spg14

Decomposition

PtCl2

Computed at

2018-06-11 13:31:20

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: agm002142575).

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 agm002142575
data_agm002142575
_cell_length_a     5.76364
_cell_length_b     6.37362
_cell_length_c     8.95413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.09531
_cell_volume       328.87230
_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 0.78344 0.53359 0.63182 1.00000
  Pt2 Pt 0.21656 0.96641 0.13182 1.00000
  Pt3 Pt 0.21656 0.46641 0.36818 1.00000
  Pt4 Pt 0.78344 0.03359 0.86818 1.00000
  Cl1 Cl 0.57047 0.31816 0.79180 1.00000
  Cl2 Cl 0.42953 0.18184 0.29180 1.00000
  Cl3 Cl 0.42953 0.68184 0.20820 1.00000
  Cl4 Cl 0.57047 0.81816 0.70820 1.00000
  Cl5 Cl 0.00564 0.76266 0.96074 1.00000
  Cl6 Cl 0.99436 0.73734 0.46074 1.00000
  Cl7 Cl 0.99436 0.23734 0.03926 1.00000
  Cl8 Cl 0.00564 0.26266 0.53926 1.00000
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