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Li2Ca(ZnPd)2

Alexandria ALEX

Alex-ID: agm004555700 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ca(ZnPd)2
Alex-ID
agm004555700
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.06
ų
Cell a
4.3662
Å
Cell b
4.3663
Å
Cell c
8.0473
Å
α angle
105.87
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca(ZnPd)2
Li
2.00 · 28.6%
Ca
1.00 · 14.3%
Zn
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.4703
eV/atom
Corrected total energy
-22.0638
eV
Raw total energy
-22.0638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
2.5194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

CaZnPd Li2ZnPd

Computed at

2022-06-22 05:35:49.800083

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: agm004555700).

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 agm004555700
data_agm004555700
_cell_length_a     4.36619
_cell_length_b     4.36627
_cell_length_c     8.04730
_cell_angle_alpha  105.87203
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99937
_cell_volume       126.06169
_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 0.14082 0.28165 0.42075 1.00000
  Li2 Li 0.85918 0.71835 0.57925 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.56899 0.13798 0.70974 1.00000
  Zn2 Zn 0.43101 0.86202 0.29026 1.00000
  Pd1 Pd 0.74711 0.49422 0.23868 1.00000
  Pd2 Pd 0.25289 0.50578 0.76132 1.00000
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