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PtCl2

Alexandria ALEX

Alex-ID: agm005236871 · Space group: C2/m (#12)

Basic Information

Formula
PtCl2
Alex-ID
agm005236871
Elements
2
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
614.00
ų
Cell a
9.9448
Å
Cell b
9.9448
Å
Cell c
6.8135
Å
α angle
82.79
°
β angle
82.79
°
γ angle
110.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtCl2
Pt
6.00 · 33.3%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2854
eV/atom
Formation energy
-0.4750
eV/atom
Corrected total energy
-60.1246
eV
Raw total energy
-60.1246
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0649
eV
DOS at Fermi level
16.8612
Total magnetisation
0.5401
μB

Additional Information

Prototype ID

AB2_6074_spg12

Decomposition

PtCl2

Computed at

2023-05-07 16:42:56.710502

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: agm005236871).

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 agm005236871
data_agm005236871
_cell_length_a     9.94477
_cell_length_b     9.94477
_cell_length_c     6.81346
_cell_angle_alpha  82.79376
_cell_angle_beta   82.79376
_cell_angle_gamma  110.88091
_cell_volume       613.99784
_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 0.45297 0.45297 0.85673 1.00000
  Pt2 Pt 0.90604 0.06503 0.31652 1.00000
  Pt3 Pt 0.06503 0.90604 0.31652 1.00000
  Pt4 Pt 0.54703 0.54703 0.14327 1.00000
  Pt5 Pt 0.09396 0.93497 0.68348 1.00000
  Pt6 Pt 0.93497 0.09396 0.68348 1.00000
  Cl1 Cl 0.16062 0.16062 0.19574 1.00000
  Cl2 Cl 0.30713 0.57213 0.81736 1.00000
  Cl3 Cl 0.57213 0.30713 0.81736 1.00000
  Cl4 Cl 0.83938 0.83938 0.80426 1.00000
  Cl5 Cl 0.69287 0.42787 0.18264 1.00000
  Cl6 Cl 0.42787 0.69287 0.18264 1.00000
  Cl7 Cl 0.14600 0.85400 0.00000 1.00000
  Cl8 Cl 0.85400 0.14600 0.00000 1.00000
  Cl9 Cl 0.66428 0.96462 0.44465 1.00000
  Cl10 Cl 0.33572 0.03538 0.55535 1.00000
  Cl11 Cl 0.03538 0.33572 0.55535 1.00000
  Cl12 Cl 0.96462 0.66428 0.44465 1.00000
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