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Li3AlCd2

Alexandria ALEX

Alex-ID: agm005705343 · Space group: Fmmm (#69)

Basic Information

Formula
Li3AlCd2
Alex-ID
agm005705343
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
210.83
ų
Cell a
5.3992
Å
Cell b
5.3992
Å
Cell c
9.2567
Å
α angle
114.80
°
β angle
114.80
°
γ angle
64.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AlCd2
Li
6.00 · 50.0%
Al
2.00 · 16.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.1481
eV/atom
Corrected total energy
-24.4452
eV
Raw total energy
-24.4452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1989
eV
DOS at Fermi level
2.9619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

Li3Al2Cd LiCd

Computed at

2023-08-22 08:24:45.172140

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: agm005705343).

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 agm005705343
data_agm005705343
_cell_length_a     5.39924
_cell_length_b     5.39924
_cell_length_c     9.25672
_cell_angle_alpha  114.79590
_cell_angle_beta   114.79614
_cell_angle_gamma  64.02091
_cell_volume       210.83485
_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 0.32562 0.32563 0.16294 1.00000
  Li2 Li 0.16268 0.16268 0.83706 1.00000
  Li3 Li 0.67438 0.67437 0.83706 1.00000
  Li4 Li 0.83732 0.83732 0.16294 1.00000
  Li5 Li 0.16825 0.16825 0.33650 1.00000
  Li6 Li 0.83175 0.83175 0.66350 1.00000
  Al1 Al 0.65834 0.65834 0.31668 1.00000
  Al2 Al 0.34166 0.34166 0.68332 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.24783 0.75217 1.00000 1.00000
  Cd3 Cd 0.25000 0.75000 0.50000 1.00000
  Cd4 Cd 0.75217 0.24783 0.00000 1.00000
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