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Li5(MgHg6)2

Alexandria ALEX

Alex-ID: agm005681825 · Space group: C2/m (#12)

Basic Information

Formula
Li5(MgHg6)2
Alex-ID
agm005681825
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.13
ų
Cell a
8.7595
Å
Cell b
8.7595
Å
Cell c
7.9984
Å
α angle
92.10
°
β angle
115.50
°
γ angle
124.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(MgHg6)2
Li
5.00 · 26.3%
Mg
2.00 · 10.5%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.1593
eV/atom
Corrected total energy
-20.1164
eV
Raw total energy
-20.1164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_434_spg12

Decomposition

LiMgHg2 Li3MgHg4 Hg

Computed at

2023-06-25 23:53:40.585577

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: agm005681825).

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 agm005681825
data_agm005681825
_cell_length_a     8.75951
_cell_length_b     8.75951
_cell_length_c     7.99838
_cell_angle_alpha  92.10173
_cell_angle_beta   115.49987
_cell_angle_gamma  124.98849
_cell_volume       419.12690
_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 0.56531 0.28112 0.84642 1.00000
  Li2 Li 0.09515 0.25728 0.35243 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.90485 0.74272 0.64757 1.00000
  Li5 Li 0.43469 0.71888 0.15358 1.00000
  Mg1 Mg 0.19802 0.19802 1.00000 1.00000
  Mg2 Mg 0.80198 0.80198 0.00000 1.00000
  Hg1 Hg 0.81286 0.12668 0.93954 1.00000
  Hg2 Hg 0.49669 0.32769 0.45640 1.00000
  Hg3 Hg 0.12871 0.95971 0.45640 1.00000
  Hg4 Hg 0.06278 0.56232 0.24458 1.00000
  Hg5 Hg 0.68226 0.18180 0.24458 1.00000
  Hg6 Hg 0.67434 0.53799 0.21233 1.00000
  Hg7 Hg 0.32566 0.46201 0.78767 1.00000
  Hg8 Hg 0.93722 0.43768 0.75542 1.00000
  Hg9 Hg 0.31774 0.81820 0.75542 1.00000
  Hg10 Hg 0.50331 0.67231 0.54360 1.00000
  Hg11 Hg 0.87129 0.04029 0.54360 1.00000
  Hg12 Hg 0.18714 0.87332 0.06046 1.00000
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