Navigation

HEAS Data Platform · Materials Science Database

Li2Mg4Cd2Ag

Alexandria ALEX

Alex-ID: agm004569280 · Space group: C2/m (#12)

Basic Information

Formula
Li2Mg4Cd2Ag
Alex-ID
agm004569280
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.87
ų
Cell a
4.7576
Å
Cell b
7.3689
Å
Cell c
5.6936
Å
α angle
102.32
°
β angle
114.89
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg4Cd2Ag
Li
2.00 · 22.2%
Mg
4.00 · 44.4%
Cd
2.00 · 22.2%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.1734
eV/atom
Corrected total energy
-16.4653
eV
Raw total energy
-16.4653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_335_spg12

Decomposition

Li3MgCd4 Mg2Ag LiMg2Cd LiMg3Ag2

Computed at

2022-06-19 15:51:02.695282

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: agm004569280).

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 agm004569280
data_agm004569280
_cell_length_a     4.75758
_cell_length_b     7.36887
_cell_length_c     5.69363
_cell_angle_alpha  102.31789
_cell_angle_beta   114.88948
_cell_angle_gamma  90.32507
_cell_volume       175.87028
_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 0.55104 0.34494 0.10038 1.00000
  Li2 Li 0.44896 0.65506 0.89962 1.00000
  Mg1 Mg 0.65326 0.00101 0.30774 1.00000
  Mg2 Mg 0.78845 0.66748 0.57723 1.00000
  Mg3 Mg 0.34674 0.99899 0.69226 1.00000
  Mg4 Mg 0.21155 0.33252 0.42277 1.00000
  Cd1 Cd 0.10853 0.67456 0.21927 1.00000
  Cd2 Cd 0.89147 0.32544 0.78073 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
Get direct link