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Li4Cd2Ga5

Alexandria ALEX

Alex-ID: agm005641955 · Space group: P2/m (#10)

Basic Information

Formula
Li4Cd2Ga5
Alex-ID
agm005641955
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
194.32
ų
Cell a
2.9566
Å
Cell b
8.2740
Å
Cell c
9.0151
Å
α angle
118.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cd2Ga5
Li
4.00 · 36.4%
Cd
2.00 · 18.2%
Ga
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.2039
eV/atom
Corrected total energy
-26.8920
eV
Raw total energy
-26.8920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_107_spg65

Decomposition

Li2Ga3 LiCd3

Computed at

2023-06-22 01:08:55.220641

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: agm005641955).

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 agm005641955
data_agm005641955
_cell_length_a     2.95659
_cell_length_b     8.27400
_cell_length_c     9.01512
_cell_angle_alpha  118.21905
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.32369
_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 0.73351 0.54608 1.00000
  Li2 Li 0.50000 0.22721 0.99378 1.00000
  Li3 Li 0.50000 0.26649 0.45392 1.00000
  Li4 Li 0.50000 0.77279 0.00622 1.00000
  Cd1 Cd 0.00000 0.14339 0.67894 1.00000
  Cd2 Cd 0.00000 0.85661 0.32106 1.00000
  Ga1 Ga 0.00000 0.45976 0.29151 1.00000
  Ga2 Ga 0.00000 0.09021 0.16610 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.90979 0.83390 1.00000
  Ga5 Ga 0.00000 0.54024 0.70849 1.00000
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