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Li2Mg2Cd5

Alexandria ALEX

Alex-ID: agm005565744 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Mg2Cd5
Alex-ID
agm005565744
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.66
ų
Cell a
5.0549
Å
Cell b
5.5121
Å
Cell c
8.5052
Å
α angle
61.83
°
β angle
72.71
°
γ angle
62.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg2Cd5
Li
2.00 · 22.2%
Mg
2.00 · 22.2%
Cd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.1316
eV/atom
Corrected total energy
-12.8193
eV
Raw total energy
-12.8193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
2.1301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

LiMgCd2 LiMg2Cd3 LiCd3

Computed at

2023-06-02 22:40:32.088748

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: agm005565744).

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 agm005565744
data_agm005565744
_cell_length_a     5.05492
_cell_length_b     5.51205
_cell_length_c     8.50519
_cell_angle_alpha  61.82544
_cell_angle_beta   72.71248
_cell_angle_gamma  62.70747
_cell_volume       184.65855
_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 0.33099 0.33405 0.00397 1.00000
  Li2 Li 0.66901 0.66595 0.99603 1.00000
  Mg1 Mg 0.22310 0.88803 0.66577 1.00000
  Mg2 Mg 0.77690 0.11197 0.33423 1.00000
  Cd1 Cd 0.45133 0.78186 0.31548 1.00000
  Cd2 Cd 0.54867 0.21814 0.68452 1.00000
  Cd3 Cd 0.11661 0.44123 0.32554 1.00000
  Cd4 Cd 0.88339 0.55877 0.67446 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
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