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Pt2Cl

Alexandria ALEX

Alex-ID: agm005483789 · Space group: Pnnm (#58)

Basic Information

Formula
Pt2Cl
Alex-ID
agm005483789
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
117.95
ų
Cell a
3.6101
Å
Cell b
3.6957
Å
Cell c
8.8409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Cl
Pt
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7328
eV/atom
Formation energy
0.3526
eV/atom
Corrected total energy
-24.7443
eV
Raw total energy
-24.7443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
4.7339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_98_spg129

Decomposition

PtCl2 Pt

Computed at

2023-03-20 13:51:25.452507

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: agm005483789).

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 agm005483789
data_agm005483789
_cell_length_a     3.61015
_cell_length_b     3.69567
_cell_length_c     8.84093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.95486
_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 0.00000 0.14453 0.72409 1.00000
  Pt2 Pt 0.00000 0.85547 0.27591 1.00000
  Pt3 Pt 0.50000 0.64453 0.77591 1.00000
  Pt4 Pt 0.50000 0.35547 0.22409 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
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