Navigation

HEAS Data Platform · Materials Science Database

Rb2H7W

Alexandria ALEX

Alex-ID: agm006201647 · Space group: P1 (#1)

Basic Information

Formula
Rb2H7W
Alex-ID
agm006201647
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.04
ų
Cell a
5.7151
Å
Cell b
3.1679
Å
Cell c
9.0371
Å
α angle
98.60
°
β angle
81.64
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H7W
H
7.00 · 70.0%
W
1.00 · 10.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-37.7289
eV
Raw total energy
-37.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
2.7323
Total magnetisation
1.0078
μB

Additional Information

Prototype ID

AB2C7_1151_spg1

Decomposition

RbH9 Rb3H8W W

Computed at

2023-12-02 04:55:04

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: agm006201647).

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 agm006201647
data_agm006201647
_cell_length_a     5.71507
_cell_length_b     3.16792
_cell_length_c     9.03708
_cell_angle_alpha  98.60088
_cell_angle_beta   81.63601
_cell_angle_gamma  90.42126
_cell_volume       160.03711
_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
  H1 H 0.92894 0.84539 0.12551 1.00000
  H2 H 0.82249 0.75800 0.92754 1.00000
  H3 H 0.15551 0.76594 0.93820 1.00000
  H4 H 0.21058 0.33450 0.09255 1.00000
  H5 H 0.50719 0.50897 0.50111 1.00000
  H6 H 0.67053 0.32112 0.07091 1.00000
  H7 H 0.02378 0.21068 0.80233 1.00000
  W1 W 0.96832 0.29179 0.99694 1.00000
  Rb1 Rb 0.53395 0.10628 0.72833 1.00000
  Rb2 Rb 0.41111 0.91471 0.28476 1.00000
Get direct link