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Rb2Pt(CN)4

Alexandria ALEX

Alex-ID: agm005267938 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Rb2Pt(CN)4
Alex-ID
agm005267938
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
496.12
ų
Cell a
8.8840
Å
Cell b
8.8840
Å
Cell c
8.8840
Å
α angle
128.09
°
β angle
101.86
°
γ angle
100.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pt(CN)4
Rb
4.00 · 18.2%
Pt
2.00 · 9.1%
C
8.00 · 36.4%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.3301
eV/atom
Corrected total energy
-160.7185
eV
Raw total energy
-160.7185
eV

Electronic Structure

Indirect band gap
2.5947
eV
Direct band gap
2.6025
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_64_spg74

Decomposition

RbC2N3 Rb2CN2 C Pt

Computed at

2023-05-08 22:05:07.626140

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: agm005267938).

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 agm005267938
data_agm005267938
_cell_length_a     8.88398
_cell_length_b     8.88398
_cell_length_c     8.88398
_cell_angle_alpha  128.08909
_cell_angle_beta   101.86177
_cell_angle_gamma  100.22782
_cell_volume       496.11883
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.53690 0.28690 0.25000 1.00000
  Rb4 Rb 0.46310 0.71310 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  C1 C 0.17434 0.15967 0.48533 1.00000
  C2 C 0.82566 0.84033 0.51467 1.00000
  C3 C 0.82566 0.31099 0.98533 1.00000
  C4 C 0.17434 0.68901 0.01467 1.00000
  C5 C 0.17785 0.00000 0.67785 1.00000
  C6 C 0.17785 0.50000 0.17785 1.00000
  C7 C 0.82215 0.00000 0.32215 1.00000
  C8 C 0.82215 0.50000 0.82215 1.00000
  N1 N 0.27696 0.24593 0.46897 1.00000
  N2 N 0.72304 0.75407 0.53103 1.00000
  N3 N 0.72304 0.19202 0.96897 1.00000
  N4 N 0.27696 0.80798 0.03103 1.00000
  N5 N 0.28285 0.00000 0.78285 1.00000
  N6 N 0.28285 0.50000 0.28285 1.00000
  N7 N 0.71715 0.00000 0.21715 1.00000
  N8 N 0.71715 0.50000 0.71715 1.00000
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