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Li12Al2Cd

Alexandria ALEX

Alex-ID: agm005778335 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Li12Al2Cd
Alex-ID
agm005778335
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
548.30
ų
Cell a
5.3788
Å
Cell b
5.3788
Å
Cell c
21.7396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Al2Cd
Li
24.00 · 80.0%
Al
4.00 · 13.3%
Cd
2.00 · 6.7%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.0360
eV/atom
Corrected total energy
-63.8415
eV
Raw total energy
-63.8415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
7.4773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_96_spg67

Decomposition

Li7Cd Li2Al Li

Computed at

2023-07-17 07:10:30.405268

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: agm005778335).

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 agm005778335
data_agm005778335
_cell_length_a     5.37878
_cell_length_b     5.37878
_cell_length_c     21.73962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.66391
_cell_volume       548.29850
_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 0.50000 0.79343 1.00000
  Li2 Li 0.00000 0.00000 0.79343 1.00000
  Li3 Li 0.76061 0.73939 0.85152 1.00000
  Li4 Li 0.30255 0.80255 0.93250 1.00000
  Li5 Li 0.00000 0.00000 0.32503 1.00000
  Li6 Li 0.19745 0.69745 0.06750 1.00000
  Li7 Li 0.83622 0.33622 0.54413 1.00000
  Li8 Li 0.50000 0.50000 0.32503 1.00000
  Li9 Li 0.23939 0.26061 0.85152 1.00000
  Li10 Li 0.73939 0.76061 0.14848 1.00000
  Li11 Li 0.27510 0.22490 0.61889 1.00000
  Li12 Li 0.66378 0.16378 0.45587 1.00000
  Li13 Li 0.00000 0.00000 0.67497 1.00000
  Li14 Li 0.22490 0.27510 0.38111 1.00000
  Li15 Li 0.26061 0.23939 0.14848 1.00000
  Li16 Li 0.77510 0.72490 0.38111 1.00000
  Li17 Li 0.72490 0.77510 0.61889 1.00000
  Li18 Li 0.00000 0.00000 0.20657 1.00000
  Li19 Li 0.16378 0.66378 0.54413 1.00000
  Li20 Li 0.50000 0.50000 0.67497 1.00000
  Li21 Li 0.69745 0.19745 0.93250 1.00000
  Li22 Li 0.50000 0.50000 0.20657 1.00000
  Li23 Li 0.33622 0.83622 0.45587 1.00000
  Li24 Li 0.80255 0.30255 0.06750 1.00000
  Al1 Al 0.50000 0.00000 0.27010 1.00000
  Al2 Al 0.00000 0.50000 0.26204 1.00000
  Al3 Al 0.00000 0.50000 0.72990 1.00000
  Al4 Al 0.50000 0.00000 0.73796 1.00000
  Cd1 Cd 0.50000 0.00000 0.03433 1.00000
  Cd2 Cd 0.00000 0.50000 0.96567 1.00000
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