Navigation

HEAS Data Platform · Materials Science Database

RbTaH6

Alexandria ALEX

Alex-ID: agm075993482 · Space group: Cm (#8)

Basic Information

Formula
RbTaH6
Alex-ID
agm075993482
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.58
ų
Cell a
3.0785
Å
Cell b
5.3117
Å
Cell c
6.2198
Å
α angle
97.68
°
β angle
104.37
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTaH6
Rb
1.00 · 12.5%
Ta
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-0.0182
eV/atom
Corrected total energy
-32.4045
eV
Raw total energy
-32.4045
eV

Electronic Structure

Indirect band gap
0.3916
eV
Direct band gap
0.4125
eV
DOS at Fermi level
0.3651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

RbTaH6

Computed at

2025-06-26 18:02:11

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: agm075993482).

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 agm075993482
data_agm075993482
_cell_length_a     3.07846
_cell_length_b     5.31167
_cell_length_c     6.21977
_cell_angle_alpha  97.67604
_cell_angle_beta   104.37473
_cell_angle_gamma  89.96663
_cell_volume       97.58094
_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 0.11723 0.11351 0.86173 1.00000
  Ta1 Ta 0.82467 0.71376 0.27447 1.00000
  H1 H 0.09953 0.55212 0.54060 1.00000
  H2 H 0.67242 0.62848 0.97104 1.00000
  H3 H 0.79241 0.03337 0.21092 1.00000
  H4 H 0.39268 0.90641 0.41047 1.00000
  H5 H 0.81849 0.55205 0.54072 1.00000
  H6 H 0.28256 0.50030 0.19005 1.00000
Get direct link