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Li(CaPd)2

Alexandria ALEX

Alex-ID: agm014752902 · Space group: Immm (#71)

Basic Information

Formula
Li(CaPd)2
Alex-ID
agm014752902
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
109.10
ų
Cell a
5.6825
Å
Cell b
5.6825
Å
Cell c
5.6825
Å
α angle
135.97
°
β angle
118.16
°
γ angle
79.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CaPd)2
Li
1.00 · 20.0%
Ca
2.00 · 40.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6140
eV/atom
Corrected total energy
-19.3738
eV
Raw total energy
-19.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Li(CaPd)2

Computed at

2024-09-26 11:10:28.099906

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: agm014752902).

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 agm014752902
data_agm014752902
_cell_length_a     5.68249
_cell_length_b     5.68249
_cell_length_c     5.68249
_cell_angle_alpha  135.96661
_cell_angle_beta   118.15521
_cell_angle_gamma  79.00073
_cell_volume       109.10050
_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 0.50000 0.00000 0.50000 1.00000
  Ca1 Ca 0.19884 0.19884 0.00000 1.00000
  Ca2 Ca 0.80116 0.80116 0.00000 1.00000
  Pd1 Pd 0.24085 0.50000 0.74085 1.00000
  Pd2 Pd 0.75915 0.50000 0.25915 1.00000
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