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Li6Ir2Pd

Alexandria ALEX

Alex-ID: agm005755209 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Li6Ir2Pd
Alex-ID
agm005755209
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
121.86
ų
Cell a
2.5372
Å
Cell b
7.4472
Å
Cell c
7.4472
Å
α angle
60.00
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ir2Pd
Li
6.00 · 66.7%
Ir
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.2507
eV/atom
Corrected total energy
-36.6541
eV
Raw total energy
-36.6541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.9145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Li2Ir Li2Pd

Computed at

2023-07-08 13:00:45.823908

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: agm005755209).

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 agm005755209
data_agm005755209
_cell_length_a     2.53720
_cell_length_b     7.44721
_cell_length_c     7.44721
_cell_angle_alpha  59.99621
_cell_angle_beta   90.01607
_cell_angle_gamma  90.01613
_cell_volume       121.85863
_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 0.49882 0.66423 0.00002 1.00000
  Li2 Li 0.50118 0.99998 0.33577 1.00000
  Li3 Li 0.50118 0.33577 0.99998 1.00000
  Li4 Li 0.50000 0.66418 0.33582 1.00000
  Li5 Li 0.49882 0.00002 0.66423 1.00000
  Li6 Li 0.50000 0.33582 0.66418 1.00000
  Ir1 Ir 0.00002 0.33333 0.33333 1.00000
  Ir2 Ir 0.99998 0.66667 0.66667 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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