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Rb2HgH7

Alexandria ALEX

Alex-ID: agm006201799 · Space group: P1 (#1)

Basic Information

Formula
Rb2HgH7
Alex-ID
agm006201799
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.82
ų
Cell a
5.2656
Å
Cell b
3.9785
Å
Cell c
8.8833
Å
α angle
76.20
°
β angle
87.74
°
γ angle
110.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HgH7
H
7.00 · 70.0%
Hg
1.00 · 10.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-25.4713
eV
Raw total energy
-25.4713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1160_spg1

Decomposition

RbHg2 RbH7 RbH

Computed at

2024-02-01 12:05:51

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: agm006201799).

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 agm006201799
data_agm006201799
_cell_length_a     5.26556
_cell_length_b     3.97847
_cell_length_c     8.88327
_cell_angle_alpha  76.20131
_cell_angle_beta   87.74220
_cell_angle_gamma  110.42152
_cell_volume       167.82129
_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
  H1 H 0.92696 0.69242 0.00955 1.00000
  H2 H 0.90458 0.32627 0.74237 1.00000
  H3 H 0.40667 0.48334 0.91908 1.00000
  H4 H 0.40500 0.15369 0.26031 1.00000
  H5 H 0.50516 0.77404 0.44800 1.00000
  H6 H 0.35911 0.27963 0.19708 1.00000
  H7 H 0.55976 0.56496 0.88932 1.00000
  Hg1 Hg 0.90783 0.19916 0.97755 1.00000
  Rb1 Rb 0.33560 0.06700 0.67792 1.00000
  Rb2 Rb 0.92172 0.51688 0.34700 1.00000
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