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Li2Cd6Ga

Alexandria ALEX

Alex-ID: agm005603327 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd6Ga
Alex-ID
agm005603327
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.67
ų
Cell a
4.3696
Å
Cell b
5.2342
Å
Cell c
9.2562
Å
α angle
105.68
°
β angle
90.00
°
γ angle
114.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd6Ga
Li
2.00 · 22.2%
Cd
6.00 · 66.7%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.1211
eV/atom
Corrected total energy
-13.4886
eV
Raw total energy
-13.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

LiCd3 Li2Ga7 Cd

Computed at

2023-07-08 12:10:36.737458

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: agm005603327).

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 agm005603327
data_agm005603327
_cell_length_a     4.36960
_cell_length_b     5.23419
_cell_length_c     9.25620
_cell_angle_alpha  105.67902
_cell_angle_beta   90.00000
_cell_angle_gamma  114.67116
_cell_volume       183.67289
_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 0.66121 0.32242 0.71052 1.00000
  Li2 Li 0.33879 0.67758 0.28948 1.00000
  Cd1 Cd 0.32922 0.65843 0.93726 1.00000
  Cd2 Cd 0.67078 0.34157 0.06274 1.00000
  Cd3 Cd 0.99725 0.99449 0.17458 1.00000
  Cd4 Cd 0.66749 0.33498 0.39126 1.00000
  Cd5 Cd 0.00275 0.00551 0.82542 1.00000
  Cd6 Cd 0.33251 0.66502 0.60874 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
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