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LiCa2(AcPd2)2

Alexandria ALEX

Alex-ID: agm004569167 · Space group: I4/mmm (#139)

Basic Information

Formula
LiCa2(AcPd2)2
Alex-ID
agm004569167
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.11
ų
Cell a
6.5587
Å
Cell b
6.5587
Å
Cell c
6.5587
Å
α angle
101.52
°
β angle
113.59
°
γ angle
113.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2(AcPd2)2
Li
1.00 · 11.1%
Ca
2.00 · 22.2%
Ac
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
-0.5320
eV/atom
Corrected total energy
-39.6945
eV
Raw total energy
-39.6945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Li(CaPd)2 AcPd

Computed at

2022-06-19 15:59:09.090595

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: agm004569167).

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 agm004569167
data_agm004569167
_cell_length_a     6.55867
_cell_length_b     6.55867
_cell_length_c     6.55867
_cell_angle_alpha  101.51670
_cell_angle_beta   113.58901
_cell_angle_gamma  113.58901
_cell_volume       214.10531
_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 0.00000 1.00000
  Ca1 Ca 0.00000 0.69008 0.69008 1.00000
  Ca2 Ca 1.00000 0.30992 0.30992 1.00000
  Ac1 Ac 0.50000 0.75000 0.25000 1.00000
  Ac2 Ac 0.50000 0.25000 0.75000 1.00000
  Pd1 Pd 0.00000 0.75541 0.24459 1.00000
  Pd2 Pd 0.51082 0.75541 0.75541 1.00000
  Pd3 Pd 0.00000 0.24459 0.75541 1.00000
  Pd4 Pd 0.48918 0.24459 0.24459 1.00000
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