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Li(Mg3Cd)2

Alexandria ALEX

Alex-ID: agm005649727 · Space group: C2/m (#12)

Basic Information

Formula
Li(Mg3Cd)2
Alex-ID
agm005649727
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.26
ų
Cell a
5.5820
Å
Cell b
9.0448
Å
Cell c
9.0448
Å
α angle
120.35
°
β angle
91.82
°
γ angle
91.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Mg3Cd)2
Li
2.00 · 11.1%
Mg
12.00 · 66.7%
Cd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.0471
eV/atom
Corrected total energy
-27.5055
eV
Raw total energy
-27.5055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.7860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1347_spg12

Decomposition

Mg3Cd LiMg2Cd Mg

Computed at

2023-07-08 13:54:26.527126

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: agm005649727).

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 agm005649727
data_agm005649727
_cell_length_a     5.58199
_cell_length_b     9.04479
_cell_length_c     9.04479
_cell_angle_alpha  120.35267
_cell_angle_beta   91.81992
_cell_angle_gamma  91.81990
_cell_volume       393.25574
_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 0.25000 0.24986 0.75014 1.00000
  Li2 Li 0.75000 0.75014 0.24986 1.00000
  Mg1 Mg 0.50720 0.66949 0.49785 1.00000
  Mg2 Mg 0.99280 0.50215 0.33051 1.00000
  Mg3 Mg 0.49280 0.33051 0.50215 1.00000
  Mg4 Mg 0.00720 0.49785 0.66949 1.00000
  Mg5 Mg 0.24346 0.92038 0.42026 1.00000
  Mg6 Mg 0.25654 0.57974 0.07962 1.00000
  Mg7 Mg 0.75654 0.07962 0.57974 1.00000
  Mg8 Mg 0.74346 0.42026 0.92038 1.00000
  Mg9 Mg 0.99292 0.83058 0.00209 1.00000
  Mg10 Mg 0.50708 0.99791 0.16942 1.00000
  Mg11 Mg 0.00708 0.16942 0.99791 1.00000
  Mg12 Mg 0.49292 0.00209 0.83058 1.00000
  Cd1 Cd 0.50014 0.66238 0.83751 1.00000
  Cd2 Cd 0.99986 0.16249 0.33762 1.00000
  Cd3 Cd 0.49986 0.33762 0.16249 1.00000
  Cd4 Cd 0.00014 0.83751 0.66238 1.00000
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