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Pt4Cl5

Alexandria ALEX

Alex-ID: agm005502495 · Space group: I4/mmm (#139)

Basic Information

Formula
Pt4Cl5
Alex-ID
agm005502495
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.73
ų
Cell a
7.4385
Å
Cell b
7.4385
Å
Cell c
7.4385
Å
α angle
92.31
°
β angle
92.31
°
γ angle
156.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4Cl5
Pt
4.00 · 44.4%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
1.0010
eV/atom
Formation energy
0.3673
eV/atom
Corrected total energy
-27.3158
eV
Raw total energy
-27.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3351
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A4B5_108_spg139

Decomposition

PtCl2 Pt

Computed at

2023-03-19 12:36:31.993853

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: agm005502495).

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 agm005502495
data_agm005502495
_cell_length_a     7.43847
_cell_length_b     7.43847
_cell_length_c     7.43847
_cell_angle_alpha  92.31407
_cell_angle_beta   92.31407
_cell_angle_gamma  156.81607
_cell_volume       158.72626
_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 0.65911 0.00000 0.65911 1.00000
  Pt2 Pt 0.34089 0.00000 0.34089 1.00000
  Pt3 Pt 0.00000 0.34089 0.34089 1.00000
  Pt4 Pt 0.00000 0.65911 0.65911 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.66436 0.33564 0.00000 1.00000
  Cl3 Cl 0.33564 0.66436 0.00000 1.00000
  Cl4 Cl 0.33564 0.33564 0.67129 1.00000
  Cl5 Cl 0.66436 0.66436 0.32871 1.00000
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