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Li6Mg2Cd

Alexandria ALEX

Alex-ID: agm005603673 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li6Mg2Cd
Alex-ID
agm005603673
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.71
ų
Cell a
5.6163
Å
Cell b
5.6162
Å
Cell c
5.6162
Å
α angle
95.32
°
β angle
95.31
°
γ angle
95.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Mg2Cd
Li
6.00 · 66.7%
Mg
2.00 · 22.2%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.0972
eV/atom
Corrected total energy
-16.4705
eV
Raw total energy
-16.4705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Li3Mg2 Li3Cd

Computed at

2023-07-08 12:54:24.864241

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: agm005603673).

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 agm005603673
data_agm005603673
_cell_length_a     5.61632
_cell_length_b     5.61622
_cell_length_c     5.61622
_cell_angle_alpha  95.32031
_cell_angle_beta   95.31030
_cell_angle_gamma  95.31029
_cell_volume       174.71306
_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 0.16450 0.50011 0.83531 1.00000
  Li2 Li 0.83550 0.16469 0.49989 1.00000
  Li3 Li 0.83550 0.49989 0.16469 1.00000
  Li4 Li 0.50000 0.16468 0.83532 1.00000
  Li5 Li 0.16450 0.83531 0.50011 1.00000
  Li6 Li 0.50000 0.83532 0.16468 1.00000
  Mg1 Mg 0.66943 0.66961 0.66961 1.00000
  Mg2 Mg 0.33057 0.33039 0.33039 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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