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RbPPt2

Alexandria ALEX

Alex-ID: agm005686455 · Space group: Cmcm (#63)

Basic Information

Formula
RbPPt2
Alex-ID
agm005686455
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
439.58
ų
Cell a
5.3989
Å
Cell b
6.9620
Å
Cell c
11.6951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPPt2
Rb
4.00 · 25.0%
P
4.00 · 25.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.4240
eV/atom
Corrected total energy
-80.9975
eV
Raw total energy
-80.9975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
7.6447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9496_spg63

Decomposition

RbPPt2

Computed at

2023-07-13 09:10:37.359231

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: agm005686455).

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 agm005686455
data_agm005686455
_cell_length_a     5.39886
_cell_length_b     6.96198
_cell_length_c     11.69514
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99734
_cell_volume       439.58234
_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 0.74894 0.25012 0.49990 1.00000
  Rb2 Rb 0.75106 0.24988 0.99990 1.00000
  Rb3 Rb 0.25106 0.74988 0.50010 1.00000
  Rb4 Rb 0.24894 0.75012 0.00010 1.00000
  P1 P 0.63364 0.74956 0.24982 1.00000
  P2 P 0.86636 0.75044 0.74982 1.00000
  P3 P 0.36636 0.25044 0.75018 1.00000
  P4 P 0.13364 0.24956 0.25018 1.00000
  Pt1 Pt 0.97673 0.95142 0.25016 1.00000
  Pt2 Pt 0.52327 0.54858 0.75016 1.00000
  Pt3 Pt 0.02327 0.04858 0.74984 1.00000
  Pt4 Pt 0.47673 0.45142 0.24984 1.00000
  Pt5 Pt 0.47675 0.04772 0.24991 1.00000
  Pt6 Pt 0.02325 0.45228 0.74991 1.00000
  Pt7 Pt 0.52325 0.95228 0.75009 1.00000
  Pt8 Pt 0.97675 0.54772 0.25009 1.00000
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