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CsPtCl5

Alexandria ALEX

Alex-ID: agm005753423 · Space group: Immm (#71)

Basic Information

Formula
CsPtCl5
Alex-ID
agm005753423
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
434.21
ų
Cell a
7.2618
Å
Cell b
7.2618
Å
Cell c
10.1966
Å
α angle
91.26
°
β angle
111.59
°
γ angle
116.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPtCl5
Cs
2.00 · 14.3%
Pt
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-1.2575
eV/atom
Corrected total energy
-44.0323
eV
Raw total energy
-44.0323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
19.4066
Total magnetisation
1.0678
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

Cs2PtCl6 PtCl4

Computed at

2023-07-13 22:58:12.696266

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: agm005753423).

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 agm005753423
data_agm005753423
_cell_length_a     7.26184
_cell_length_b     7.26184
_cell_length_c     10.19661
_cell_angle_alpha  91.26022
_cell_angle_beta   111.58854
_cell_angle_gamma  116.90312
_cell_volume       434.20757
_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
  Cs1 Cs 0.74998 0.49998 0.25000 1.00000
  Cs2 Cs 0.25002 0.50002 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.71038 0.92797 0.07197 1.00000
  Cl2 Cl 0.21207 0.93048 0.57310 1.00000
  Cl3 Cl 0.64400 0.36159 0.57197 1.00000
  Cl4 Cl 0.24898 0.99898 0.25000 1.00000
  Cl5 Cl 0.85738 0.63896 0.92690 1.00000
  Cl6 Cl 0.14262 0.36104 0.07310 1.00000
  Cl7 Cl 0.75102 0.00102 0.75000 1.00000
  Cl8 Cl 0.35600 0.63841 0.42803 1.00000
  Cl9 Cl 0.78793 0.06952 0.42690 1.00000
  Cl10 Cl 0.28962 0.07203 0.92803 1.00000
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