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Li2AgIr2

Alexandria ALEX

Alex-ID: agm005409266 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2AgIr2
Alex-ID
agm005409266
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.51
ų
Cell a
7.3604
Å
Cell b
7.3604
Å
Cell c
7.3604
Å
α angle
152.21
°
β angle
152.21
°
γ angle
39.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AgIr2
Li
2.00 · 40.0%
Ag
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4718
eV/atom
Formation energy
0.2628
eV/atom
Corrected total energy
-23.0871
eV
Raw total energy
-23.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Li3Ag8 LiIr3 LiIr

Computed at

2023-03-17 16:35:39.104523

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: agm005409266).

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 agm005409266
data_agm005409266
_cell_length_a     7.36039
_cell_length_b     7.36039
_cell_length_c     7.36039
_cell_angle_alpha  152.21084
_cell_angle_beta   152.21084
_cell_angle_gamma  39.70549
_cell_volume       86.51044
_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 0.60271 0.60271 0.00000 1.00000
  Li2 Li 0.39729 0.39729 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
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