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RbPtCl5

Alexandria ALEX

Alex-ID: agm005753405 · Space group: Immm (#71)

Basic Information

Formula
RbPtCl5
Alex-ID
agm005753405
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
419.56
ų
Cell a
7.2955
Å
Cell b
7.2955
Å
Cell c
10.1762
Å
α angle
88.03
°
β angle
112.37
°
γ angle
121.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPtCl5
Rb
2.00 · 14.3%
Pt
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-1.2344
eV/atom
Corrected total energy
-43.9308
eV
Raw total energy
-43.9308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
21.5796
Total magnetisation
0.9808
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

Rb2PtCl6 PtCl4

Computed at

2023-07-14 00:01:04.414095

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: agm005753405).

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 agm005753405
data_agm005753405
_cell_length_a     7.29548
_cell_length_b     7.29548
_cell_length_c     10.17620
_cell_angle_alpha  88.02750
_cell_angle_beta   112.36833
_cell_angle_gamma  121.14347
_cell_volume       419.55718
_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
  Rb1 Rb 0.75115 0.50115 0.25000 1.00000
  Rb2 Rb 0.24885 0.49885 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 0.70365 0.91535 0.07240 1.00000
  Cl2 Cl 0.19577 0.90471 0.56727 1.00000
  Cl3 Cl 0.65705 0.36875 0.57240 1.00000
  Cl4 Cl 0.25576 0.00576 0.25000 1.00000
  Cl5 Cl 0.83745 0.62850 0.93273 1.00000
  Cl6 Cl 0.16255 0.37150 0.06727 1.00000
  Cl7 Cl 0.74424 0.99424 0.75000 1.00000
  Cl8 Cl 0.34295 0.63125 0.42760 1.00000
  Cl9 Cl 0.80423 0.09529 0.43273 1.00000
  Cl10 Cl 0.29635 0.08465 0.92760 1.00000
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