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Li2Cd

Alexandria ALEX

Alex-ID: agm003201535 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Li2Cd
Alex-ID
agm003201535
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
109.98
ų
Cell a
6.6008
Å
Cell b
6.6008
Å
Cell c
4.3685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd
Cd
2.00 · 33.3%
Li
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2076
eV/atom
Corrected total energy
-10.7480
eV
Raw total energy
-10.7480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
1.1429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Li2Cd

Computed at

2021-12-03 02:08:33.626547

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: agm003201535).

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 agm003201535
data_agm003201535
_cell_length_a     6.60085
_cell_length_b     6.60085
_cell_length_c     4.36849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.70507
_cell_volume       109.97602
_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
  Cd1 Cd 0.08813 0.91187 0.25000 1.00000
  Cd2 Cd 0.91187 0.08813 0.75000 1.00000
  Li1 Li 0.41892 0.58108 0.25000 1.00000
  Li2 Li 0.58108 0.41892 0.75000 1.00000
  Li3 Li 0.75276 0.24724 0.25000 1.00000
  Li4 Li 0.24724 0.75276 0.75000 1.00000
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