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Li6Mg12Hg

Alexandria ALEX

Alex-ID: agm006100253 · Space group: R-3m (#166)

Basic Information

Formula
Li6Mg12Hg
Alex-ID
agm006100253
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
423.95
ų
Cell a
7.6524
Å
Cell b
7.6524
Å
Cell c
7.6524
Å
α angle
100.19
°
β angle
100.19
°
γ angle
100.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Mg12Hg
Li
6.00 · 31.6%
Mg
12.00 · 63.2%
Hg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.0043
eV/atom
Corrected total energy
-31.0608
eV
Raw total energy
-31.0608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
6.1810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

LiMg2 LiMg2Hg

Computed at

2023-08-25 22:57:12.030161

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: agm006100253).

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 agm006100253
data_agm006100253
_cell_length_a     7.65243
_cell_length_b     7.65243
_cell_length_c     7.65243
_cell_angle_alpha  100.19127
_cell_angle_beta   100.19127
_cell_angle_gamma  100.19128
_cell_volume       423.94626
_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 0.24714 0.49999 0.75285 1.00000
  Li2 Li 0.50001 0.24715 0.75286 1.00000
  Li3 Li 0.24715 0.75286 0.50001 1.00000
  Li4 Li 0.75286 0.50001 0.24715 1.00000
  Li5 Li 0.49999 0.75285 0.24714 1.00000
  Li6 Li 0.75285 0.24714 0.49999 1.00000
  Mg1 Mg 0.33521 0.06848 0.33524 1.00000
  Mg2 Mg 0.06848 0.33524 0.33521 1.00000
  Mg3 Mg 0.33524 0.33521 0.06848 1.00000
  Mg4 Mg 0.66479 0.93152 0.66476 1.00000
  Mg5 Mg 0.93152 0.66476 0.66479 1.00000
  Mg6 Mg 0.66476 0.66479 0.93152 1.00000
  Mg7 Mg 0.10736 0.10735 0.67172 1.00000
  Mg8 Mg 0.32828 0.89264 0.89265 1.00000
  Mg9 Mg 0.89265 0.32828 0.89264 1.00000
  Mg10 Mg 0.89264 0.89265 0.32828 1.00000
  Mg11 Mg 0.67172 0.10736 0.10735 1.00000
  Mg12 Mg 0.10735 0.67172 0.10736 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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