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RbH3Pt2

Alexandria ALEX

Alex-ID: agm007374232 · Space group: C2/c (#15)

Basic Information

Formula
RbH3Pt2
Alex-ID
agm007374232
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.42
ų
Cell a
6.5935
Å
Cell b
6.5935
Å
Cell c
5.4052
Å
α angle
89.70
°
β angle
89.70
°
γ angle
105.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH3Pt2
Rb
2.00 · 16.7%
H
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-48.0319
eV
Raw total energy
-48.0319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
3.7469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1009_spg63

Decomposition

Rb2H6Pt Pt

Computed at

2024-03-15 17:20:28.446207

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: agm007374232).

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 agm007374232
data_agm007374232
_cell_length_a     6.59353
_cell_length_b     6.59353
_cell_length_c     5.40516
_cell_angle_alpha  89.70107
_cell_angle_beta   89.70107
_cell_angle_gamma  105.50742
_cell_volume       226.42478
_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 0.28935 0.71065 0.25000 1.00000
  Rb2 Rb 0.71065 0.28935 0.75000 1.00000
  H1 H 0.11013 0.88987 0.75000 1.00000
  H2 H 0.29036 0.29677 0.86351 1.00000
  H3 H 0.29677 0.29036 0.36351 1.00000
  H4 H 0.70323 0.70964 0.63649 1.00000
  H5 H 0.70964 0.70323 0.13649 1.00000
  H6 H 0.88987 0.11013 0.25000 1.00000
  Pt1 Pt 0.13682 0.16473 0.10988 1.00000
  Pt2 Pt 0.16473 0.13682 0.60988 1.00000
  Pt3 Pt 0.86318 0.83527 0.89012 1.00000
  Pt4 Pt 0.83527 0.86318 0.39012 1.00000
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