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Li7Cd5

Alexandria ALEX

Alex-ID: agm003293176 · Space group: C2/m (#12)

Basic Information

Formula
Li7Cd5
Alex-ID
agm003293176
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.05
ų
Cell a
4.7021
Å
Cell b
5.5271
Å
Cell c
9.9942
Å
α angle
107.28
°
β angle
90.00
°
γ angle
115.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Cd5
Li
7.00 · 58.3%
Cd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.2088
eV/atom
Corrected total energy
-20.5199
eV
Raw total energy
-20.5199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_90_spg12

Decomposition

Li5Cd4 Li2Cd

Computed at

2022-01-17 04:32:14.113905

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: agm003293176).

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 agm003293176
data_agm003293176
_cell_length_a     4.70214
_cell_length_b     5.52711
_cell_length_c     9.99418
_cell_angle_alpha  107.28163
_cell_angle_beta   90.00000
_cell_angle_gamma  115.17412
_cell_volume       222.04621
_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 0.42383 0.84767 0.75665 1.00000
  Li2 Li 0.57617 0.15233 0.24335 1.00000
  Li3 Li 0.92674 0.85347 0.25382 1.00000
  Li4 Li 0.07326 0.14653 0.74618 1.00000
  Li5 Li 0.67493 0.34985 0.00875 1.00000
  Li6 Li 0.50000 0.00000 0.50000 1.00000
  Li7 Li 0.32507 0.65015 0.99125 1.00000
  Cd1 Cd 0.16418 0.32837 0.51006 1.00000
  Cd2 Cd 0.83582 0.67163 0.48994 1.00000
  Cd3 Cd 0.25655 0.51310 0.24700 1.00000
  Cd4 Cd 0.74345 0.48690 0.75300 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
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