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Rb2Zn2HgH6

Alexandria ALEX

Alex-ID: agm004575802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb2Zn2HgH6
Alex-ID
agm004575802
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.94
ų
Cell a
7.9197
Å
Cell b
5.4200
Å
Cell c
7.1491
Å
α angle
117.18
°
β angle
89.46
°
γ angle
62.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zn2HgH6
Rb
2.00 · 18.2%
Zn
2.00 · 18.2%
Hg
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.1876
eV/atom
Corrected total energy
-26.3544
eV
Raw total energy
-26.3544
eV

Electronic Structure

Indirect band gap
3.0442
eV
Direct band gap
3.4466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_99_spg12

Decomposition

Rb2ZnH4 Hg Zn HgH4

Computed at

2022-06-23 19:36:05.498368

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: agm004575802).

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 agm004575802
data_agm004575802
_cell_length_a     7.91974
_cell_length_b     5.41999
_cell_length_c     7.14908
_cell_angle_alpha  117.18280
_cell_angle_beta   89.46383
_cell_angle_gamma  62.64871
_cell_volume       232.94116
_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 0.75837 0.48129 0.79432 1.00000
  Rb2 Rb 0.24163 0.51871 0.20568 1.00000
  Zn1 Zn 0.16402 0.88017 0.86940 1.00000
  Zn2 Zn 0.83598 0.11983 0.13060 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  H1 H 0.35001 0.80879 0.97227 1.00000
  H2 H 0.96571 0.28102 0.08282 1.00000
  H3 H 0.15936 0.88458 0.64714 1.00000
  H4 H 0.03429 0.71898 0.91718 1.00000
  H5 H 0.84064 0.11542 0.35286 1.00000
  H6 H 0.64999 0.19121 0.02773 1.00000
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