Navigation

HEAS Data Platform · Materials Science Database

Rb2ZnHg5

Alexandria ALEX

Alex-ID: agm003471069 · Space group: I4mm (#107)

Basic Information

Formula
Rb2ZnHg5
Alex-ID
agm003471069
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
286.62
ų
Cell a
6.9297
Å
Cell b
6.9310
Å
Cell c
7.7220
Å
α angle
116.67
°
β angle
116.66
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnHg5
Rb
2.00 · 25.0%
Zn
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.1133
eV/atom
Corrected total energy
-5.9247
eV
Raw total energy
-5.9247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0975
eV
DOS at Fermi level
4.0190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_424_spg107

Decomposition

Rb2Hg7 RbHg2 Zn

Computed at

2022-03-24 16:09:11.503093

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: agm003471069).

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 agm003471069
data_agm003471069
_cell_length_a     6.92968
_cell_length_b     6.93097
_cell_length_c     7.72203
_cell_angle_alpha  116.66950
_cell_angle_beta   116.66297
_cell_angle_gamma  89.99462
_cell_volume       286.61699
_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 0.28381 0.78379 0.56767 1.00000
  Rb2 Rb 0.78385 0.28384 0.56772 1.00000
  Zn1 Zn 0.90940 0.90940 0.81873 1.00000
  Hg1 Hg 0.78298 0.27725 0.06028 1.00000
  Hg2 Hg 0.27733 0.27729 0.06027 1.00000
  Hg3 Hg 0.78302 0.78304 0.06032 1.00000
  Hg4 Hg 0.27729 0.78305 0.06032 1.00000
  Hg5 Hg 0.67933 0.67934 0.35869 1.00000
Get direct link