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Li2ZrPd4

Alexandria ALEX

Alex-ID: agm005992963 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2ZrPd4
Alex-ID
agm005992963
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.39
ų
Cell a
5.3327
Å
Cell b
5.3327
Å
Cell c
5.3327
Å
α angle
113.08
°
β angle
107.70
°
γ angle
107.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZrPd4
Li
2.00 · 28.6%
Zr
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
-0.3295
eV/atom
Corrected total energy
-35.4533
eV
Raw total energy
-35.4533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Li2Pd ZrPd3

Computed at

2023-10-13 17:53:48

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: agm005992963).

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 agm005992963
data_agm005992963
_cell_length_a     5.33270
_cell_length_b     5.33270
_cell_length_c     5.33270
_cell_angle_alpha  113.08333
_cell_angle_beta   107.69592
_cell_angle_gamma  107.69593
_cell_volume       116.38995
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
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