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RbUH6Pt

Alexandria ALEX

Alex-ID: agm006973768 · Space group: P3m1 (#156)

Basic Information

Formula
RbUH6Pt
Alex-ID
agm006973768
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
120.22
ų
Cell a
5.1556
Å
Cell b
5.1556
Å
Cell c
5.2225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUH6Pt
Rb
1.00 · 11.1%
U
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3584
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-38.5082
eV
Raw total energy
-38.5082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5865
Total magnetisation
3.1906
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

U4H15 Rb2H6Pt UH3 UPt3

Computed at

2024-01-28 04:27:40.642588

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: agm006973768).

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 agm006973768
data_agm006973768
_cell_length_a     5.15563
_cell_length_b     5.15563
_cell_length_c     5.22255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       120.21981
_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 0.00000 0.00000 0.21794 1.00000
  U1 U 0.66667 0.33333 0.72984 1.00000
  H1 H 0.16497 0.83503 0.75912 1.00000
  H2 H 0.49670 0.99339 0.39432 1.00000
  H3 H 0.49670 0.50330 0.39432 1.00000
  H4 H 0.00661 0.50330 0.39432 1.00000
  H5 H 0.16497 0.32994 0.75912 1.00000
  H6 H 0.67006 0.83503 0.75912 1.00000
  Pt1 Pt 0.33333 0.66667 0.59232 1.00000
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