Navigation

HEAS Data Platform · Materials Science Database

RbNaH2Pt

Alexandria ALEX

Alex-ID: agm007209748 · Space group: Cmcm (#63)

Basic Information

Formula
RbNaH2Pt
Alex-ID
agm007209748
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
194.65
ų
Cell a
3.9033
Å
Cell b
6.7423
Å
Cell c
7.7225
Å
α angle
90.12
°
β angle
90.00
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaH2Pt
Rb
2.00 · 20.0%
Na
2.00 · 20.0%
H
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.3110
eV/atom
Corrected total energy
-32.8180
eV
Raw total energy
-32.8180
eV

Electronic Structure

Indirect band gap
0.5557
eV
Direct band gap
0.6761
eV
DOS at Fermi level
-0.0154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1515_spg11

Decomposition

Rb2H4Pt NaPt2 Na

Computed at

2024-03-26 02:03:35.476853

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: agm007209748).

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 agm007209748
data_agm007209748
_cell_length_a     3.90325
_cell_length_b     6.74235
_cell_length_c     7.72251
_cell_angle_alpha  90.12482
_cell_angle_beta   90.00335
_cell_angle_gamma  106.71569
_cell_volume       194.64561
_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 0.27648 0.73551 0.02938 1.00000
  Rb2 Rb 0.93645 0.05099 0.52846 1.00000
  Na1 Na 0.03061 0.23954 0.02862 1.00000
  Na2 Na 0.18291 0.54686 0.52940 1.00000
  H1 H 0.73221 0.64897 0.73901 1.00000
  H2 H 0.47931 0.13762 0.23795 1.00000
  H3 H 0.73394 0.64925 0.31993 1.00000
  H4 H 0.48084 0.13730 0.81895 1.00000
  Pt1 Pt 0.60651 0.39315 0.77897 1.00000
  Pt2 Pt 0.60665 0.39346 0.27893 1.00000
Get direct link