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Rb4ZnHg2

Alexandria ALEX

Alex-ID: agm096561771 · Space group: Pm (#6)

Basic Information

Formula
Rb4ZnHg2
Alex-ID
agm096561771
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
355.31
ų
Cell a
5.1967
Å
Cell b
6.3591
Å
Cell c
10.7522
Å
α angle
90.00
°
β angle
90.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4ZnHg2
Rb
4.00 · 57.1%
Zn
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.0400
eV/atom
Corrected total energy
-6.1501
eV
Raw total energy
-6.1501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
5.2647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

Rb2Hg RbZn13 RbHg

Computed at

2025-04-11 15:57:13

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: agm096561771).

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 agm096561771
data_agm096561771
_cell_length_a     5.19666
_cell_length_b     6.35909
_cell_length_c     10.75224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.50888
_cell_angle_gamma  90.00000
_cell_volume       355.30551
_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 0.25939 0.00000 0.16528 1.00000
  Rb2 Rb 0.25390 0.50000 0.66829 1.00000
  Rb3 Rb 0.72882 0.50000 0.33277 1.00000
  Rb4 Rb 0.74817 0.00000 0.83447 1.00000
  Zn1 Zn 0.50473 0.50000 0.99466 1.00000
  Hg1 Hg 0.00483 0.50000 0.00607 1.00000
  Hg2 Hg 0.00016 0.00000 0.49846 1.00000
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