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PtCl3

Alexandria ALEX

Alex-ID: agm005491268 · Space group: Cmcm (#63)

Basic Information

Formula
PtCl3
Alex-ID
agm005491268
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
270.40
ų
Cell a
7.8545
Å
Cell b
7.8545
Å
Cell c
4.4791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtCl3
Pt
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4245
eV/atom
Formation energy
-0.4063
eV/atom
Corrected total energy
-22.9496
eV
Raw total energy
-22.9496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.9449
Total magnetisation
2.1670
μB

Additional Information

Prototype ID

AB3_1840_spg63

Decomposition

PtCl3

Computed at

2023-03-18 17:43:04.345989

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: agm005491268).

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 agm005491268
data_agm005491268
_cell_length_a     7.85453
_cell_length_b     7.85453
_cell_length_c     4.47909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.88777
_cell_volume       270.40426
_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 0.56755 0.56755 0.25000 1.00000
  Pt2 Pt 0.43245 0.43245 0.75000 1.00000
  Cl1 Cl 0.02912 0.02912 0.75000 1.00000
  Cl2 Cl 0.97088 0.97088 0.25000 1.00000
  Cl3 Cl 0.20834 0.56546 0.75000 1.00000
  Cl4 Cl 0.79166 0.43454 0.25000 1.00000
  Cl5 Cl 0.56546 0.20834 0.75000 1.00000
  Cl6 Cl 0.43454 0.79166 0.25000 1.00000
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