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Li2AcCd10

Alexandria ALEX

Alex-ID: agm003385981 · Space group: Fmmm (#69)

Basic Information

Formula
Li2AcCd10
Alex-ID
agm003385981
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
293.15
ų
Cell a
5.6017
Å
Cell b
7.7754
Å
Cell c
7.7394
Å
α angle
82.51
°
β angle
68.78
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AcCd10
Li
2.00 · 15.4%
Ac
1.00 · 7.7%
Cd
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.1991
eV/atom
Corrected total energy
-19.7605
eV
Raw total energy
-19.7605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Li2AcCd9 LiCd3 AcCd11

Computed at

2022-02-12 11:48:42.029857

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: agm003385981).

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 agm003385981
data_agm003385981
_cell_length_a     5.60173
_cell_length_b     7.77541
_cell_length_c     7.73942
_cell_angle_alpha  82.50946
_cell_angle_beta   68.78332
_cell_angle_gamma  68.88623
_cell_volume       293.15146
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.35088 0.63663 0.66160 1.00000
  Cd2 Cd 0.64912 0.36337 0.33840 1.00000
  Cd3 Cd 0.98751 0.36337 0.66160 1.00000
  Cd4 Cd 0.01249 0.63663 0.33840 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.28062 0.23002 0.20875 1.00000
  Cd8 Cd 0.71938 0.76998 0.79125 1.00000
  Cd9 Cd 0.51064 0.76998 0.20875 1.00000
  Cd10 Cd 0.48936 0.23002 0.79125 1.00000
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