Navigation

HEAS Data Platform · Materials Science Database

Li2Mg(Cd2Hg)2

Alexandria ALEX

Alex-ID: agm004569313 · Space group: C2/m (#12)

Basic Information

Formula
Li2Mg(Cd2Hg)2
Alex-ID
agm004569313
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.19
ų
Cell a
4.8082
Å
Cell b
8.9260
Å
Cell c
8.1386
Å
α angle
142.24
°
β angle
107.35
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg(Cd2Hg)2
Li
2.00 · 22.2%
Mg
1.00 · 11.1%
Cd
4.00 · 44.4%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.1428
eV/atom
Corrected total energy
-11.1239
eV
Raw total energy
-11.1239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
2.2594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_330_spg2

Decomposition

LiMgHg2 LiCd3 Cd

Computed at

2022-06-21 07:30:52.981319

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: agm004569313).

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 agm004569313
data_agm004569313
_cell_length_a     4.80824
_cell_length_b     8.92601
_cell_length_c     8.13863
_cell_angle_alpha  142.24158
_cell_angle_beta   107.34845
_cell_angle_gamma  89.85840
_cell_volume       187.19149
_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 0.33092 0.92691 0.66022 1.00000
  Li2 Li 0.66908 0.07309 0.33978 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.01850 0.68986 0.03712 1.00000
  Cd2 Cd 0.66949 0.73114 0.33819 1.00000
  Cd3 Cd 0.98150 0.31014 0.96288 1.00000
  Cd4 Cd 0.33051 0.26886 0.66181 1.00000
  Hg1 Hg 0.64407 0.35499 0.28857 1.00000
  Hg2 Hg 0.35593 0.64501 0.71143 1.00000
Get direct link