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Rb11Hg

Alexandria ALEX

Alex-ID: agm013091981 · Space group: C2/m (#12)

Basic Information

Formula
Rb11Hg
Alex-ID
agm013091981
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
994.55
ų
Cell a
8.7880
Å
Cell b
8.7880
Å
Cell c
17.5110
Å
α angle
77.54
°
β angle
102.46
°
γ angle
130.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb11Hg
Rb
11.00 · 91.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.0238
eV/atom
Corrected total energy
-11.2898
eV
Raw total energy
-11.2898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_143_spg12

Decomposition

Rb3Hg Rb

Computed at

2025-02-06 10:42:53

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: agm013091981).

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 agm013091981
data_agm013091981
_cell_length_a     8.78801
_cell_length_b     8.78801
_cell_length_c     17.51099
_cell_angle_alpha  77.53995
_cell_angle_beta   102.46005
_cell_angle_gamma  130.79546
_cell_volume       994.55456
_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 0.95103 0.04897 0.69385 1.00000
  Rb2 Rb 0.04897 0.95103 0.30615 1.00000
  Rb3 Rb 0.32941 0.67059 0.23092 1.00000
  Rb4 Rb 0.67059 0.32941 0.76908 1.00000
  Rb5 Rb 0.76611 0.23389 0.40873 1.00000
  Rb6 Rb 0.23389 0.76611 0.59127 1.00000
  Rb7 Rb 0.59691 0.40309 0.13222 1.00000
  Rb8 Rb 0.40309 0.59691 0.86778 1.00000
  Rb9 Rb 0.86241 0.13759 0.04048 1.00000
  Rb10 Rb 0.50000 0.50000 0.50000 1.00000
  Rb11 Rb 0.13759 0.86241 0.95952 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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