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Li4Mg2Hg3

Alexandria ALEX

Alex-ID: agm005686840 · Space group: C2/c (#15)

Basic Information

Formula
Li4Mg2Hg3
Alex-ID
agm005686840
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
341.99
ų
Cell a
5.0581
Å
Cell b
8.4562
Å
Cell c
8.4562
Å
α angle
72.99
°
β angle
83.10
°
γ angle
83.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg2Hg3
Li
8.00 · 44.4%
Mg
4.00 · 22.2%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.2490
eV/atom
Corrected total energy
-28.3357
eV
Raw total energy
-28.3357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.5534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Li3MgHg2 Li3MgHg4 LiMg2Hg

Computed at

2023-06-27 09:32:56.695609

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: agm005686840).

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 agm005686840
data_agm005686840
_cell_length_a     5.05814
_cell_length_b     8.45622
_cell_length_c     8.45622
_cell_angle_alpha  72.98865
_cell_angle_beta   83.10215
_cell_angle_gamma  83.10214
_cell_volume       341.98883
_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 0.52583 0.06863 0.82482 1.00000
  Li2 Li 0.97417 0.17518 0.93137 1.00000
  Li3 Li 0.47417 0.93137 0.17518 1.00000
  Li4 Li 0.02583 0.82482 0.06863 1.00000
  Li5 Li 0.65030 0.86221 0.59740 1.00000
  Li6 Li 0.84970 0.40260 0.13779 1.00000
  Li7 Li 0.34970 0.13779 0.40260 1.00000
  Li8 Li 0.15030 0.59740 0.86221 1.00000
  Mg1 Mg 0.19748 0.73802 0.49190 1.00000
  Mg2 Mg 0.30252 0.50810 0.26198 1.00000
  Mg3 Mg 0.80252 0.26198 0.50810 1.00000
  Mg4 Mg 0.69748 0.49190 0.73802 1.00000
  Hg1 Hg 0.09104 0.95242 0.71956 1.00000
  Hg2 Hg 0.40896 0.28044 0.04758 1.00000
  Hg3 Hg 0.90896 0.04758 0.28044 1.00000
  Hg4 Hg 0.59104 0.71956 0.95242 1.00000
  Hg5 Hg 0.25000 0.36042 0.63958 1.00000
  Hg6 Hg 0.75000 0.63958 0.36042 1.00000
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