Navigation

HEAS Data Platform · Materials Science Database

Rb8ZnHg6

Alexandria ALEX

Alex-ID: agm072932323 · Space group: R-3 (#148)

Basic Information

Formula
Rb8ZnHg6
Alex-ID
agm072932323
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
780.14
ų
Cell a
9.2084
Å
Cell b
9.2084
Å
Cell c
9.2084
Å
α angle
88.61
°
β angle
88.61
°
γ angle
88.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8ZnHg6
Rb
8.00 · 53.3%
Zn
1.00 · 6.7%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.0993
eV/atom
Corrected total energy
-12.6735
eV
Raw total energy
-12.6735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

Rb2Hg RbZn13 RbHg

Computed at

2024-10-08 15:35:34.254677

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: agm072932323).

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 agm072932323
data_agm072932323
_cell_length_a     9.20840
_cell_length_b     9.20840
_cell_length_c     9.20840
_cell_angle_alpha  88.60905
_cell_angle_beta   88.60905
_cell_angle_gamma  88.60905
_cell_volume       780.14412
_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 0.22584 0.22584 0.22584 1.00000
  Rb2 Rb 0.77416 0.77416 0.77416 1.00000
  Rb3 Rb 0.75229 0.08654 0.36543 1.00000
  Rb4 Rb 0.36543 0.75229 0.08654 1.00000
  Rb5 Rb 0.08654 0.36543 0.75229 1.00000
  Rb6 Rb 0.24771 0.91346 0.63457 1.00000
  Rb7 Rb 0.63457 0.24771 0.91346 1.00000
  Rb8 Rb 0.91346 0.63457 0.24771 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.26427 0.55930 0.43797 1.00000
  Hg2 Hg 0.43797 0.26427 0.55930 1.00000
  Hg3 Hg 0.55930 0.43797 0.26427 1.00000
  Hg4 Hg 0.73573 0.44070 0.56203 1.00000
  Hg5 Hg 0.56203 0.73573 0.44070 1.00000
  Hg6 Hg 0.44070 0.56203 0.73573 1.00000
Get direct link