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Li4Mg10Cd

Alexandria ALEX

Alex-ID: agm005998961 · Space group: I4/m (#87)

Basic Information

Formula
Li4Mg10Cd
Alex-ID
agm005998961
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
375.63
ų
Cell a
6.7605
Å
Cell b
8.1847
Å
Cell c
8.1847
Å
α angle
80.18
°
β angle
65.61
°
γ angle
65.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg10Cd
Li
4.00 · 26.7%
Mg
10.00 · 66.7%
Cd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
0.1938
eV/atom
Corrected total energy
-21.6184
eV
Raw total energy
-21.6184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
9.1547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

LiMg2 LiMg7 LiMg2Cd

Computed at

2023-08-08 08:02:20.844492

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: agm005998961).

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 agm005998961
data_agm005998961
_cell_length_a     6.76050
_cell_length_b     8.18466
_cell_length_c     8.18466
_cell_angle_alpha  80.17917
_cell_angle_beta   65.60667
_cell_angle_gamma  65.60667
_cell_volume       375.63060
_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 0.40175 0.79674 0.39976 1.00000
  Li2 Li 0.80151 0.60024 0.79674 1.00000
  Li3 Li 0.19849 0.39976 0.20326 1.00000
  Li4 Li 0.59825 0.20326 0.60024 1.00000
  Mg1 Mg 0.25000 0.50000 0.50000 1.00000
  Mg2 Mg 0.64529 0.30435 0.90081 1.00000
  Mg3 Mg 0.05036 0.09919 0.30435 1.00000
  Mg4 Mg 0.45390 0.90081 0.69565 1.00000
  Mg5 Mg 0.85045 0.69565 0.09919 1.00000
  Mg6 Mg 0.35471 0.69565 0.09919 1.00000
  Mg7 Mg 0.75000 0.50000 0.50000 1.00000
  Mg8 Mg 0.14955 0.30435 0.90081 1.00000
  Mg9 Mg 0.54610 0.09919 0.30435 1.00000
  Mg10 Mg 0.94964 0.90081 0.69565 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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