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Li12Hg6Rh

Alexandria ALEX

Alex-ID: agm006113814 · Space group: R-3 (#148)

Basic Information

Formula
Li12Hg6Rh
Alex-ID
agm006113814
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
348.73
ų
Cell a
7.0396
Å
Cell b
7.0396
Å
Cell c
7.0396
Å
α angle
90.85
°
β angle
90.85
°
γ angle
90.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Hg6Rh
Li
12.00 · 63.2%
Hg
6.00 · 31.6%
Rh
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.2479
eV/atom
Corrected total energy
-37.1933
eV
Raw total energy
-37.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Li4Hg3 Li2Hg LiRh

Computed at

2023-08-25 22:33:40.656380

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: agm006113814).

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 agm006113814
data_agm006113814
_cell_length_a     7.03958
_cell_length_b     7.03958
_cell_length_c     7.03958
_cell_angle_alpha  90.85374
_cell_angle_beta   90.85374
_cell_angle_gamma  90.85375
_cell_volume       348.73323
_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
  Li1 Li 0.46838 0.19551 0.56406 1.00000
  Li2 Li 0.19551 0.56406 0.46838 1.00000
  Li3 Li 0.56406 0.46838 0.19551 1.00000
  Li4 Li 0.53162 0.80449 0.43594 1.00000
  Li5 Li 0.80449 0.43594 0.53162 1.00000
  Li6 Li 0.43594 0.53162 0.80449 1.00000
  Li7 Li 0.86078 0.97121 0.64025 1.00000
  Li8 Li 0.35975 0.13922 0.02879 1.00000
  Li9 Li 0.02879 0.35975 0.13922 1.00000
  Li10 Li 0.13922 0.02879 0.35975 1.00000
  Li11 Li 0.64025 0.86078 0.97121 1.00000
  Li12 Li 0.97121 0.64025 0.86078 1.00000
  Hg1 Hg 0.12038 0.28711 0.73298 1.00000
  Hg2 Hg 0.71289 0.26702 0.87962 1.00000
  Hg3 Hg 0.26702 0.87962 0.71289 1.00000
  Hg4 Hg 0.87962 0.71289 0.26702 1.00000
  Hg5 Hg 0.28711 0.73298 0.12038 1.00000
  Hg6 Hg 0.73298 0.12038 0.28711 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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