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Rb2H6PtPb

Alexandria ALEX

Alex-ID: agm007567862 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2H6PtPb
Alex-ID
agm007567862
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.43
ų
Cell a
6.8524
Å
Cell b
6.8524
Å
Cell c
6.8524
Å
α angle
132.34
°
β angle
132.34
°
γ angle
69.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H6PtPb
Rb
2.00 · 20.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3039
eV/atom
Formation energy
-0.1272
eV/atom
Corrected total energy
-32.4421
eV
Raw total energy
-32.4421
eV

Electronic Structure

Indirect band gap
0.3115
eV
Direct band gap
0.6514
eV
DOS at Fermi level
0.2268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2241_spg5

Decomposition

Rb2H6Pt Pb

Computed at

2024-02-09 04:26:09

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: agm007567862).

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 agm007567862
data_agm007567862
_cell_length_a     6.85244
_cell_length_b     6.85244
_cell_length_c     6.85244
_cell_angle_alpha  132.33884
_cell_angle_beta   132.33884
_cell_angle_gamma  69.69440
_cell_volume       172.42638
_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 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  H1 H 0.79858 0.79858 0.00000 1.00000
  H2 H 0.71311 0.71311 0.42623 1.00000
  H3 H 0.71311 0.28689 0.00000 1.00000
  H4 H 0.28689 0.71311 0.00000 1.00000
  H5 H 0.28689 0.28689 0.57377 1.00000
  H6 H 0.20142 0.20142 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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