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Rb2P2Pt

Alexandria ALEX

Alex-ID: agm005963974 · Space group: Immm (#71)

Basic Information

Formula
Rb2P2Pt
Alex-ID
agm005963974
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
288.62
ų
Cell a
8.7267
Å
Cell b
8.7259
Å
Cell c
8.2004
Å
α angle
134.54
°
β angle
45.47
°
γ angle
134.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2P2Pt
Rb
4.00 · 40.0%
P
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.4566
eV/atom
Corrected total energy
-42.2516
eV
Raw total energy
-42.2516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
7.6739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_357_spg71

Decomposition

Rb2P2Pt

Computed at

2023-08-04 05:32:44.029206

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: agm005963974).

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 agm005963974
data_agm005963974
_cell_length_a     8.72667
_cell_length_b     8.72590
_cell_length_c     8.20044
_cell_angle_alpha  134.53700
_cell_angle_beta   45.46542
_cell_angle_gamma  134.66363
_cell_volume       288.61826
_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 0.81739 0.18272 0.02295 1.00000
  Rb2 Rb 0.18269 0.81738 0.47703 1.00000
  Rb3 Rb 0.18261 0.81728 0.97705 1.00000
  Rb4 Rb 0.81731 0.18262 0.52297 1.00000
  P1 P 0.32135 0.32132 0.49997 1.00000
  P2 P 0.67862 0.67861 0.00001 1.00000
  P3 P 0.32138 0.32139 0.99999 1.00000
  P4 P 0.67865 0.67868 0.50003 1.00000
  Pt1 Pt 0.50005 0.50007 0.75002 1.00000
  Pt2 Pt 0.49995 0.49993 0.24998 1.00000
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