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Li2Zn5Ir2Pd

Alexandria ALEX

Alex-ID: agm005141503 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Zn5Ir2Pd
Alex-ID
agm005141503
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
334.72
ų
Cell a
2.9450
Å
Cell b
10.6611
Å
Cell c
10.6611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn5Ir2Pd
Li
4.00 · 20.0%
Zn
10.00 · 50.0%
Ir
4.00 · 20.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-0.2568
eV/atom
Corrected total energy
-71.4026
eV
Raw total energy
-71.4026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

LiZn2Ir ZnPd

Computed at

2022-07-14 21:46:54.942100

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: agm005141503).

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 agm005141503
data_agm005141503
_cell_length_a     2.94499
_cell_length_b     10.66105
_cell_length_c     10.66105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.72222
_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 0.00000 0.67070 0.17070 1.00000
  Li2 Li 0.00000 0.32930 0.82930 1.00000
  Li3 Li 0.00000 0.17070 0.32930 1.00000
  Li4 Li 0.00000 0.82930 0.67070 1.00000
  Zn1 Zn 0.50000 0.18549 0.06986 1.00000
  Zn2 Zn 0.50000 0.81451 0.93014 1.00000
  Zn3 Zn 0.50000 0.06986 0.81451 1.00000
  Zn4 Zn 0.50000 0.68549 0.43014 1.00000
  Zn5 Zn 0.50000 0.93014 0.18549 1.00000
  Zn6 Zn 0.50000 0.31451 0.56986 1.00000
  Zn7 Zn 0.50000 0.56986 0.68549 1.00000
  Zn8 Zn 0.50000 0.43014 0.31451 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.13593 0.63593 1.00000
  Ir2 Ir 0.00000 0.86407 0.36407 1.00000
  Ir3 Ir 0.00000 0.63593 0.86407 1.00000
  Ir4 Ir 0.00000 0.36407 0.13593 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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