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Pt(Cl3O)2

Alexandria ALEX

Alex-ID: agm005504541 · Space group: Fm-3m (#225)

Basic Information

Formula
Pt(Cl3O)2
Alex-ID
agm005504541
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
211.88
ų
Cell a
6.6917
Å
Cell b
6.6917
Å
Cell c
6.6917
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt(Cl3O)2
Pt
1.00 · 11.1%
Cl
6.00 · 66.7%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.7275
eV/atom
Formation energy
-0.0080
eV/atom
Corrected total energy
-23.5991
eV
Raw total energy
-22.1945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
9.6952
Total magnetisation
6.0800
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

PtO4 PtCl4 Cl2O

Computed at

2023-03-19 14:10:22.963470

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: agm005504541).

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 agm005504541
data_agm005504541
_cell_length_a     6.69172
_cell_length_b     6.69172
_cell_length_c     6.69172
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       211.88385
_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 0.00000 0.00000 1.00000
  Cl1 Cl 0.24434 0.75566 0.75566 1.00000
  Cl2 Cl 0.24434 0.24434 0.75566 1.00000
  Cl3 Cl 0.24434 0.75566 0.24434 1.00000
  Cl4 Cl 0.75566 0.24434 0.24434 1.00000
  Cl5 Cl 0.75566 0.75566 0.24434 1.00000
  Cl6 Cl 0.75566 0.24434 0.75566 1.00000
  O1 O 0.75000 0.75000 0.75000 1.00000
  O2 O 0.25000 0.25000 0.25000 1.00000
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