Navigation

HEAS Data Platform · Materials Science Database

Li2Ac(CdPd)2

Alexandria ALEX

Alex-ID: agm024054440 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ac(CdPd)2
Alex-ID
agm024054440
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.96
ų
Cell a
8.3030
Å
Cell b
8.3030
Å
Cell c
8.3030
Å
α angle
32.74
°
β angle
32.74
°
γ angle
32.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac(CdPd)2
Li
2.00 · 28.6%
Ac
1.00 · 14.3%
Cd
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.4824
eV/atom
Corrected total energy
-23.5456
eV
Raw total energy
-23.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

LiAcCdPd2 LiCd

Computed at

2025-05-19 10:21:21

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: agm024054440).

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 agm024054440
data_agm024054440
_cell_length_a     8.30300
_cell_length_b     8.30300
_cell_length_c     8.30300
_cell_angle_alpha  32.74352
_cell_angle_beta   32.74352
_cell_angle_gamma  32.74352
_cell_volume       148.96139
_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 0.14573 0.14573 0.14573 1.00000
  Li2 Li 0.85427 0.85427 0.85427 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.56433 0.56433 0.56433 1.00000
  Cd2 Cd 0.43567 0.43567 0.43567 1.00000
  Pd1 Pd 0.74275 0.74275 0.74275 1.00000
  Pd2 Pd 0.25725 0.25725 0.25725 1.00000
Get direct link