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Li2MgHg5

Alexandria ALEX

Alex-ID: agm005964232 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2MgHg5
Alex-ID
agm005964232
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.70
ų
Cell a
4.8359
Å
Cell b
4.8359
Å
Cell c
7.9059
Å
α angle
107.81
°
β angle
107.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgHg5
Li
2.00 · 25.0%
Mg
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.1955
eV/atom
Corrected total energy
-8.7906
eV
Raw total energy
-8.7906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
2.3719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

LiMgHg2 Li3MgHg4 Hg

Computed at

2023-08-27 15:32:11

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: agm005964232).

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 agm005964232
data_agm005964232
_cell_length_a     4.83587
_cell_length_b     4.83587
_cell_length_c     7.90590
_cell_angle_alpha  107.80854
_cell_angle_beta   107.80877
_cell_angle_gamma  90.00000
_cell_volume       166.69597
_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 0.74956 0.74956 0.49913 1.00000
  Li2 Li 0.25044 0.25044 0.50087 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.86171 0.36171 0.72341 1.00000
  Hg3 Hg 0.36171 0.86171 0.72341 1.00000
  Hg4 Hg 0.13829 0.63829 0.27659 1.00000
  Hg5 Hg 0.63829 0.13829 0.27659 1.00000
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