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Li4MgHg3

Alexandria ALEX

Alex-ID: agm049459558 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4MgHg3
Alex-ID
agm049459558
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.51
ų
Cell a
7.4484
Å
Cell b
7.4484
Å
Cell c
7.4484
Å
α angle
143.33
°
β angle
143.33
°
γ angle
52.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4MgHg3
Li
4.00 · 50.0%
Mg
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.2936
eV/atom
Corrected total energy
-12.6816
eV
Raw total energy
-12.6816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
2.2533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Li3MgHg2 LiHg

Computed at

2025-07-01 04:25:57

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: agm049459558).

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 agm049459558
data_agm049459558
_cell_length_a     7.44836
_cell_length_b     7.44836
_cell_length_c     7.44836
_cell_angle_alpha  143.32676
_cell_angle_beta   143.32676
_cell_angle_gamma  52.83522
_cell_volume       146.50745
_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 0.86944 0.36944 0.50000 1.00000
  Li2 Li 0.13056 0.63056 0.50000 1.00000
  Li3 Li 0.63056 0.13056 0.50000 1.00000
  Li4 Li 0.36944 0.86944 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.74227 0.74227 0.00000 1.00000
  Hg3 Hg 0.25773 0.25773 0.00000 1.00000
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