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Rb5Hg

Alexandria ALEX

Alex-ID: agm021108663 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb5Hg
Alex-ID
agm021108663
Elements
2
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
870.09
ų
Cell a
12.0260
Å
Cell b
5.1663
Å
Cell c
14.9249
Å
α angle
90.00
°
β angle
110.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Hg
Rb
10.00 · 83.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.0641
eV/atom
Corrected total energy
-11.1674
eV
Raw total energy
-11.1674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_620_spg11

Decomposition

Rb3Hg Rb

Computed at

2024-12-09 14:41:15

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: agm021108663).

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 agm021108663
data_agm021108663
_cell_length_a     12.02598
_cell_length_b     5.16635
_cell_length_c     14.92490
_cell_angle_alpha  90.00000
_cell_angle_beta   110.22937
_cell_angle_gamma  90.00000
_cell_volume       870.09122
_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 0.68955 0.75000 0.28254 1.00000
  Rb2 Rb 0.31045 0.25000 0.71746 1.00000
  Rb3 Rb 0.39772 0.25000 0.36243 1.00000
  Rb4 Rb 0.60228 0.75000 0.63757 1.00000
  Rb5 Rb 0.89315 0.25000 0.58897 1.00000
  Rb6 Rb 0.64368 0.75000 0.94521 1.00000
  Rb7 Rb 0.02637 0.75000 0.87823 1.00000
  Rb8 Rb 0.10685 0.75000 0.41103 1.00000
  Rb9 Rb 0.97363 0.25000 0.12177 1.00000
  Rb10 Rb 0.35632 0.25000 0.05479 1.00000
  Hg1 Hg 0.77884 0.25000 0.81973 1.00000
  Hg2 Hg 0.22116 0.75000 0.18027 1.00000
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