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Li5(AcCd6)2

Alexandria ALEX

Alex-ID: agm005677137 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li5(AcCd6)2
Alex-ID
agm005677137
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
431.59
ų
Cell a
7.6115
Å
Cell b
7.6115
Å
Cell c
7.6115
Å
α angle
82.89
°
β angle
82.89
°
γ angle
82.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(AcCd6)2
Li
5.00 · 26.3%
Ac
2.00 · 10.5%
Cd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-33.8348
eV
Raw total energy
-33.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Li2AcCd9 Li2AcCd4 LiCd

Computed at

2023-06-25 22:26:06.032870

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: agm005677137).

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 agm005677137
data_agm005677137
_cell_length_a     7.61153
_cell_length_b     7.61153
_cell_length_c     7.61153
_cell_angle_alpha  82.89302
_cell_angle_beta   82.89302
_cell_angle_gamma  82.89301
_cell_volume       431.58736
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.90232 0.90232 0.90232 1.00000
  Li5 Li 0.09768 0.09768 0.09768 1.00000
  Ac1 Ac 0.65306 0.65306 0.65306 1.00000
  Ac2 Ac 0.34694 0.34694 0.34694 1.00000
  Cd1 Cd 0.29072 0.70928 1.00000 1.00000
  Cd2 Cd 0.70928 1.00000 0.29072 1.00000
  Cd3 Cd 0.00000 0.29072 0.70928 1.00000
  Cd4 Cd 0.70928 0.29072 0.00000 1.00000
  Cd5 Cd 0.29072 0.00000 0.70928 1.00000
  Cd6 Cd 1.00000 0.70928 0.29072 1.00000
  Cd7 Cd 0.34437 0.34437 0.86238 1.00000
  Cd8 Cd 0.34437 0.86238 0.34437 1.00000
  Cd9 Cd 0.86238 0.34437 0.34437 1.00000
  Cd10 Cd 0.65563 0.13762 0.65563 1.00000
  Cd11 Cd 0.65563 0.65563 0.13762 1.00000
  Cd12 Cd 0.13762 0.65563 0.65563 1.00000
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