Navigation

HEAS Data Platform · Materials Science Database

Rb8HgH

Alexandria ALEX

Alex-ID: agm007243387 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb8HgH
Alex-ID
agm007243387
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
667.09
ų
Cell a
9.8077
Å
Cell b
9.8077
Å
Cell c
9.8077
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8HgH
Rb
8.00 · 80.0%
Hg
1.00 · 10.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-0.0285
eV/atom
Corrected total energy
-11.6262
eV
Raw total energy
-11.6262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9099
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC8_54_spg225

Decomposition

Rb3Hg Rb RbH

Computed at

2024-03-16 19:08:16.431619

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: agm007243387).

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 agm007243387
data_agm007243387
_cell_length_a     9.80768
_cell_length_b     9.80768
_cell_length_c     9.80768
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       667.08904
_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 0.76795 0.23205 0.23205 1.00000
  Rb2 Rb 0.23205 0.23205 0.76795 1.00000
  Rb3 Rb 0.76795 0.23205 0.76795 1.00000
  Rb4 Rb 0.23205 0.76795 0.23205 1.00000
  Rb5 Rb 0.76795 0.76795 0.23205 1.00000
  Rb6 Rb 0.23205 0.76795 0.76795 1.00000
  Rb7 Rb 0.25000 0.25000 0.25000 1.00000
  Rb8 Rb 0.75000 0.75000 0.75000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link