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Li4Mg7Cd

Alexandria ALEX

Alex-ID: agm003665751 · Space group: C2/m (#12)

Basic Information

Formula
Li4Mg7Cd
Alex-ID
agm003665751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.54
ų
Cell a
5.2358
Å
Cell b
8.2259
Å
Cell c
7.5116
Å
α angle
63.66
°
β angle
69.60
°
γ angle
71.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg7Cd
Li
4.00 · 33.3%
Mg
7.00 · 58.3%
Cd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
0.0515
eV/atom
Corrected total energy
-19.1233
eV
Raw total energy
-19.1233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
4.7745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

LiMg2Cd Li3Mg5

Computed at

2022-04-20 09:53:45.600268

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: agm003665751).

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 agm003665751
data_agm003665751
_cell_length_a     5.23577
_cell_length_b     8.22589
_cell_length_c     7.51158
_cell_angle_alpha  63.65998
_cell_angle_beta   69.60360
_cell_angle_gamma  71.44290
_cell_volume       266.54466
_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 0.55180 0.30559 0.59082 1.00000
  Li2 Li 0.44820 0.69441 0.40918 1.00000
  Li3 Li 0.67701 0.64434 0.00164 1.00000
  Li4 Li 0.32299 0.35566 0.99836 1.00000
  Mg1 Mg 0.81079 0.87112 0.50730 1.00000
  Mg2 Mg 0.18921 0.12888 0.49270 1.00000
  Mg3 Mg 0.08482 0.56406 0.26629 1.00000
  Mg4 Mg 0.91518 0.43594 0.73371 1.00000
  Mg5 Mg 0.23894 0.73116 0.79096 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.76106 0.26884 0.20904 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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