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Li(Ca2Pd)2

Alexandria ALEX

Alex-ID: agm003459653 · Space group: P1 (#1)

Basic Information

Formula
Li(Ca2Pd)2
Alex-ID
agm003459653
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
391.20
ų
Cell a
7.9260
Å
Cell b
7.8842
Å
Cell c
9.0664
Å
α angle
130.65
°
β angle
114.07
°
γ angle
77.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ca2Pd)2
Li
2.00 · 14.3%
Ca
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-46.2164
eV
Raw total energy
-46.2164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
7.7431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_627_spg122

Decomposition

Li2CaPd Li(CaPd)2 Ca5Pd2

Computed at

2022-02-18 00:17:40.512546

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: agm003459653).

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 agm003459653
data_agm003459653
_cell_length_a     7.92597
_cell_length_b     7.88423
_cell_length_c     9.06644
_cell_angle_alpha  130.64961
_cell_angle_beta   114.07006
_cell_angle_gamma  77.89328
_cell_volume       391.19604
_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 0.14964 0.59813 0.50996 1.00000
  Li2 Li 0.16177 0.11846 0.01697 1.00000
  Ca1 Ca 0.90596 0.06784 0.21273 1.00000
  Ca2 Ca 0.21758 0.58118 0.11349 1.00000
  Ca3 Ca 0.79210 0.64590 0.61852 1.00000
  Ca4 Ca 0.89943 0.10316 0.62093 1.00000
  Ca5 Ca 0.45230 0.26368 0.48095 1.00000
  Ca6 Ca 0.39711 0.05259 0.71377 1.00000
  Ca7 Ca 0.46420 0.78016 0.97996 1.00000
  Ca8 Ca 0.76671 0.47290 0.12117 1.00000
  Pd1 Pd 0.80648 0.56901 0.88580 1.00000
  Pd2 Pd 0.56762 0.82323 0.38626 1.00000
  Pd3 Pd 0.51862 0.27745 0.17262 1.00000
  Pd4 Pd 0.15048 0.39631 0.66685 1.00000
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