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Li4Mg5Hg2

Alexandria ALEX

Alex-ID: agm005668582 · Space group: R-3m (#166)

Basic Information

Formula
Li4Mg5Hg2
Alex-ID
agm005668582
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.78
ų
Cell a
4.7137
Å
Cell b
4.7137
Å
Cell c
13.4664
Å
α angle
79.92
°
β angle
79.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg5Hg2
Li
4.00 · 36.4%
Mg
5.00 · 45.5%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-0.0145
eV/atom
Corrected total energy
-16.5102
eV
Raw total energy
-16.5102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_294_spg166

Decomposition

LiMg2 Li2Mg2Hg LiMg2Hg

Computed at

2023-06-22 00:57:40.031729

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: agm005668582).

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 agm005668582
data_agm005668582
_cell_length_a     4.71369
_cell_length_b     4.71369
_cell_length_c     13.46636
_cell_angle_alpha  79.92025
_cell_angle_beta   79.92025
_cell_angle_gamma  60.00006
_cell_volume       253.77508
_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 0.27072 0.27072 0.18783 1.00000
  Li2 Li 0.42814 0.42814 0.71558 1.00000
  Li3 Li 0.57186 0.57186 0.28442 1.00000
  Li4 Li 0.72928 0.72928 0.81217 1.00000
  Mg1 Mg 0.19587 0.19587 0.41239 1.00000
  Mg2 Mg 0.35248 0.35248 0.94256 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.64752 0.64752 0.05744 1.00000
  Mg5 Mg 0.80413 0.80413 0.58761 1.00000
  Hg1 Hg 0.88639 0.88639 0.34082 1.00000
  Hg2 Hg 0.11361 0.11361 0.65918 1.00000
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