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PtCl2

Alexandria ALEX

Alex-ID: agm005483791 · Space group: P-1 (#2)

Basic Information

Formula
PtCl2
Alex-ID
agm005483791
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.99
ų
Cell a
4.6530
Å
Cell b
4.6902
Å
Cell c
7.9427
Å
α angle
100.78
°
β angle
95.73
°
γ angle
105.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtCl2
Pt
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
-0.4651
eV/atom
Corrected total energy
-19.9821
eV
Raw total energy
-19.9821
eV

Electronic Structure

Indirect band gap
0.0932
eV
Direct band gap
0.1557
eV
DOS at Fermi level
3.7764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2922_spg2

Decomposition

PtCl2

Computed at

2023-03-19 08:28:09.830272

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: agm005483791).

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 agm005483791
data_agm005483791
_cell_length_a     4.65295
_cell_length_b     4.69024
_cell_length_c     7.94268
_cell_angle_alpha  100.77533
_cell_angle_beta   95.72939
_cell_angle_gamma  105.53829
_cell_volume       161.98605
_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 0.78887 0.71477 0.40697 1.00000
  Pt2 Pt 0.21113 0.28523 0.59303 1.00000
  Cl1 Cl 0.77671 0.90662 0.16721 1.00000
  Cl2 Cl 0.74903 0.44554 0.63465 1.00000
  Cl3 Cl 0.25097 0.55446 0.36535 1.00000
  Cl4 Cl 0.22329 0.09338 0.83279 1.00000
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