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Li6Mg2Cd3

Alexandria ALEX

Alex-ID: agm005607481 · Space group: Cmmm (#65)

Basic Information

Formula
Li6Mg2Cd3
Alex-ID
agm005607481
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
224.96
ų
Cell a
3.0472
Å
Cell b
9.4717
Å
Cell c
9.4717
Å
α angle
55.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Mg2Cd3
Li
6.00 · 54.5%
Mg
2.00 · 18.2%
Cd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.0996
eV/atom
Corrected total energy
-18.5387
eV
Raw total energy
-18.5387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0786
eV
DOS at Fermi level
3.8790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_220_spg65

Decomposition

Li2MgCd Li2Cd

Computed at

2023-06-12 15:44:43.862740

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: agm005607481).

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 agm005607481
data_agm005607481
_cell_length_a     3.04717
_cell_length_b     9.47170
_cell_length_c     9.47167
_cell_angle_alpha  55.37779
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.96062
_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 0.50000 0.40836 0.40836 1.00000
  Li2 Li 0.50000 0.59164 0.59164 1.00000
  Li3 Li 0.50000 0.96494 0.35886 1.00000
  Li4 Li 0.50000 0.03506 0.64114 1.00000
  Li5 Li 0.50000 0.35886 0.96494 1.00000
  Li6 Li 0.50000 0.64114 0.03506 1.00000
  Mg1 Mg 0.00000 0.28411 0.71589 1.00000
  Mg2 Mg 0.00000 0.71589 0.28411 1.00000
  Cd1 Cd 0.00000 0.27155 0.27155 1.00000
  Cd2 Cd 0.00000 0.72845 0.72845 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
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