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RbNbH6

Alexandria ALEX

Alex-ID: agm079767709 · Space group: P1 (#1)

Basic Information

Formula
RbNbH6
Alex-ID
agm079767709
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
91.08
ų
Cell a
3.0858
Å
Cell b
5.4069
Å
Cell c
5.4687
Å
α angle
88.86
°
β angle
87.11
°
γ angle
88.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbH6
Rb
1.00 · 12.5%
Nb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-32.0910
eV
Raw total energy
-32.0910
eV

Electronic Structure

Indirect band gap
3.2778
eV
Direct band gap
3.5243
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

RbNbH6

Computed at

2025-06-26 04:01:28

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: agm079767709).

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 agm079767709
data_agm079767709
_cell_length_a     3.08581
_cell_length_b     5.40688
_cell_length_c     5.46869
_cell_angle_alpha  88.85546
_cell_angle_beta   87.10593
_cell_angle_gamma  88.60702
_cell_volume       91.08362
_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 0.17617 0.27853 0.02696 1.00000
  Nb1 Nb 0.72512 0.78166 0.53222 1.00000
  H1 H 0.74742 0.82968 0.20585 1.00000
  H2 H 0.22492 0.98971 0.45309 1.00000
  H3 H 0.20835 0.75066 0.75170 1.00000
  H4 H 0.69923 0.03878 0.72683 1.00000
  H5 H 0.72334 0.47313 0.65249 1.00000
  H6 H 0.24545 0.60786 0.40085 1.00000
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