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Pt3Cl2

Alexandria ALEX

Alex-ID: agm005505879 · Space group: Fdd2 (#43)

Basic Information

Formula
Pt3Cl2
Alex-ID
agm005505879
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
191.94
ų
Cell a
6.8586
Å
Cell b
6.5340
Å
Cell c
6.1630
Å
α angle
65.31
°
β angle
59.95
°
γ angle
54.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Cl2
Pt
6.00 · 60.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4680
eV/atom
Formation energy
0.0117
eV/atom
Corrected total energy
-41.4263
eV
Raw total energy
-41.4263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
5.5812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_567_spg43

Decomposition

PtCl2 Pt

Computed at

2023-03-19 17:33:35.016937

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: agm005505879).

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 agm005505879
data_agm005505879
_cell_length_a     6.85859
_cell_length_b     6.53403
_cell_length_c     6.16301
_cell_angle_alpha  65.31450
_cell_angle_beta   59.95311
_cell_angle_gamma  54.73239
_cell_volume       191.94104
_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 0.76431 0.48687 0.21195 1.00000
  Pt2 Pt 0.53687 0.21195 0.48687 1.00000
  Pt3 Pt 0.76313 0.48569 0.71313 1.00000
  Pt4 Pt 0.03805 0.71313 0.48569 1.00000
  Pt5 Pt 0.92580 0.07420 0.07420 1.00000
  Pt6 Pt 0.17580 0.32420 0.32420 1.00000
  Cl1 Cl 0.32414 0.88031 0.34666 1.00000
  Cl2 Cl 0.44888 0.34666 0.88031 1.00000
  Cl3 Cl 0.36969 0.92586 0.80112 1.00000
  Cl4 Cl 0.90334 0.80112 0.92586 1.00000
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