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Li2MgCd4

Alexandria ALEX

Alex-ID: agm024993136 · Space group: R-3m (#166)

Basic Information

Formula
Li2MgCd4
Alex-ID
agm024993136
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.71
ų
Cell a
7.5138
Å
Cell b
7.5138
Å
Cell c
7.5138
Å
α angle
37.31
°
β angle
37.31
°
γ angle
37.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgCd4
Li
2.00 · 28.6%
Mg
1.00 · 14.3%
Cd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.1691
eV/atom
Corrected total energy
-10.3003
eV
Raw total energy
-10.3003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_153_spg166

Decomposition

Li2MgCd3 LiMgCd2 LiCd3

Computed at

2025-06-24 16:09:00

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: agm024993136).

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 agm024993136
data_agm024993136
_cell_length_a     7.51379
_cell_length_b     7.51379
_cell_length_c     7.51379
_cell_angle_alpha  37.30822
_cell_angle_beta   37.30822
_cell_angle_gamma  37.30822
_cell_volume       139.70930
_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 0.14267 0.14267 0.14267 1.00000
  Li2 Li 0.85733 0.85733 0.85733 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.56982 0.56982 0.56982 1.00000
  Cd2 Cd 0.43018 0.43018 0.43018 1.00000
  Cd3 Cd 0.72293 0.72293 0.72293 1.00000
  Cd4 Cd 0.27707 0.27707 0.27707 1.00000
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