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Rb2Cu(PPt)2

Alexandria ALEX

Alex-ID: agm017387933 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Cu(PPt)2
Alex-ID
agm017387933
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.16
ų
Cell a
7.6172
Å
Cell b
7.6172
Å
Cell c
8.4921
Å
α angle
45.74
°
β angle
134.26
°
γ angle
146.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu(PPt)2
Rb
2.00 · 28.6%
Cu
1.00 · 14.3%
P
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.4012
eV/atom
Corrected total energy
-31.8991
eV
Raw total energy
-31.8991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

RbPPt Cu

Computed at

2025-04-18 22:32:16

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: agm017387933).

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 agm017387933
data_agm017387933
_cell_length_a     7.61724
_cell_length_b     7.61724
_cell_length_c     8.49209
_cell_angle_alpha  45.74159
_cell_angle_beta   134.25841
_cell_angle_gamma  146.74048
_cell_volume       185.15985
_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 0.43588 0.56412 0.70856 1.00000
  Rb2 Rb 0.56412 0.43588 0.29144 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  P1 P 0.77701 0.22299 0.22133 1.00000
  P2 P 0.22299 0.77701 0.77867 1.00000
  Pt1 Pt 0.76711 0.23289 0.92066 1.00000
  Pt2 Pt 0.23289 0.76711 0.07934 1.00000
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