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Li12CaPd4

Alexandria ALEX

Alex-ID: agm003590786 · Space group: Im-3 (#204)

Basic Information

Formula
Li12CaPd4
Alex-ID
agm003590786
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
339.76
ų
Cell a
7.6137
Å
Cell b
7.6137
Å
Cell c
7.6137
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12CaPd4
Li
12.00 · 70.6%
Ca
1.00 · 5.9%
Pd
4.00 · 23.5%

Energy & Stability

Energy above hull
0.2416
eV/atom
Formation energy
-0.0692
eV/atom
Corrected total energy
-46.9164
eV
Raw total energy
-46.9164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
7.7756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Li2CaPd Li15Pd4 Li(CaPd)2

Computed at

2022-04-04 01:10:11.309509

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: agm003590786).

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 agm003590786
data_agm003590786
_cell_length_a     7.61375
_cell_length_b     7.61375
_cell_length_c     7.61375
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       339.76094
_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 0.82816 0.34505 0.17321 1.00000
  Li2 Li 0.34505 0.51689 0.17184 1.00000
  Li3 Li 0.82679 0.17184 0.65495 1.00000
  Li4 Li 0.34505 0.17321 0.82816 1.00000
  Li5 Li 0.17321 0.82816 0.34505 1.00000
  Li6 Li 0.65495 0.48311 0.82816 1.00000
  Li7 Li 0.51689 0.17184 0.34505 1.00000
  Li8 Li 0.48311 0.82816 0.65495 1.00000
  Li9 Li 0.65495 0.82679 0.17184 1.00000
  Li10 Li 0.82816 0.65495 0.48311 1.00000
  Li11 Li 0.17184 0.34505 0.51689 1.00000
  Li12 Li 0.17184 0.65495 0.82679 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
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