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Li5IrPdN2

Alexandria ALEX

Alex-ID: agm005148701 · Space group: P4/mmm (#123)

Basic Information

Formula
Li5IrPdN2
Alex-ID
agm005148701
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
132.46
ų
Cell a
4.1686
Å
Cell b
4.1686
Å
Cell c
7.6223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5IrPdN2
Li
5.00 · 55.6%
Ir
1.00 · 11.1%
Pd
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.3204
eV/atom
Corrected total energy
-42.4111
eV
Raw total energy
-42.4111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_276_spg123

Decomposition

Li3N LiIr LiPd LiN

Computed at

2023-01-08 08:45:33.442571

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: agm005148701).

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 agm005148701
data_agm005148701
_cell_length_a     4.16860
_cell_length_b     4.16860
_cell_length_c     7.62233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.45513
_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 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.75340 1.00000
  Li3 Li 0.50000 0.00000 0.24660 1.00000
  Li4 Li 0.00000 0.50000 0.24660 1.00000
  Li5 Li 0.50000 0.00000 0.75340 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.23700 1.00000
  N2 N 0.00000 0.00000 0.76300 1.00000
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