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Li3MgCd

Alexandria ALEX

Alex-ID: agm003705449 · Space group: C2/m (#12)

Basic Information

Formula
Li3MgCd
Alex-ID
agm003705449
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.62
ų
Cell a
4.4402
Å
Cell b
5.1638
Å
Cell c
9.5022
Å
α angle
88.45
°
β angle
90.00
°
γ angle
115.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MgCd
Li
6.00 · 60.0%
Mg
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.1250
eV/atom
Corrected total energy
-17.7693
eV
Raw total energy
-17.7693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.8015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1725_spg12

Decomposition

Li2MgCd Li3Cd Li3Mg5

Computed at

2022-04-16 02:33:15.030805

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: agm003705449).

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 agm003705449
data_agm003705449
_cell_length_a     4.44019
_cell_length_b     5.16382
_cell_length_c     9.50225
_cell_angle_alpha  88.44742
_cell_angle_beta   90.00000
_cell_angle_gamma  115.46324
_cell_volume       196.61858
_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 0.94230 0.88461 0.14132 1.00000
  Li2 Li 0.05770 0.11539 0.85868 1.00000
  Li3 Li 0.75827 0.51655 0.76263 1.00000
  Li4 Li 0.24173 0.48345 0.23737 1.00000
  Li5 Li 0.84819 0.69638 0.45274 1.00000
  Li6 Li 0.15181 0.30362 0.54726 1.00000
  Mg1 Mg 0.45378 0.90757 0.65379 1.00000
  Mg2 Mg 0.54622 0.09243 0.34621 1.00000
  Cd1 Cd 0.35038 0.70075 0.94930 1.00000
  Cd2 Cd 0.64962 0.29925 0.05070 1.00000
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