Navigation

HEAS Data Platform · Materials Science Database

Li2Mg4Hg3

Alexandria ALEX

Alex-ID: agm005667679 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2Mg4Hg3
Alex-ID
agm005667679
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
178.40
ų
Cell a
4.8327
Å
Cell b
4.8370
Å
Cell c
8.8100
Å
α angle
89.91
°
β angle
90.00
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg4Hg3
Li
2.00 · 22.2%
Mg
4.00 · 44.4%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.2214
eV/atom
Corrected total energy
-13.2818
eV
Raw total energy
-13.2818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
1.8497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

LiMg3Hg2 Li3MgHg4 LiMg2Hg

Computed at

2023-06-27 08:46:54.855350

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: agm005667679).

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 agm005667679
data_agm005667679
_cell_length_a     4.83274
_cell_length_b     4.83705
_cell_length_c     8.80999
_cell_angle_alpha  89.91414
_cell_angle_beta   90.00114
_cell_angle_gamma  60.02888
_cell_volume       178.40433
_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 0.33167 0.33662 0.75829 1.00000
  Li2 Li 0.66833 0.66338 0.24171 1.00000
  Mg1 Mg 0.66613 0.66772 0.90126 1.00000
  Mg2 Mg 0.00175 0.99655 0.32587 1.00000
  Mg3 Mg 0.99825 0.00345 0.67413 1.00000
  Mg4 Mg 0.33387 0.33228 0.09874 1.00000
  Hg1 Hg 0.33409 0.33187 0.42210 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.66591 0.66813 0.57790 1.00000
Get direct link