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LiAsIr2

Alexandria ALEX

Alex-ID: agm002844809 · Space group: I-42d (#122)

Basic Information

Formula
LiAsIr2
Alex-ID
agm002844809
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
134.94
ų
Cell a
7.3113
Å
Cell b
7.3113
Å
Cell c
5.7532
Å
α angle
50.55
°
β angle
50.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAsIr2
As
2.00 · 25.0%
Ir
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5329
eV/atom
Formation energy
0.1538
eV/atom
Corrected total energy
-47.3406
eV
Raw total energy
-47.3406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0936
eV
DOS at Fermi level
4.6025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

LiAsIr Ir

Computed at

2023-03-26 03:57:13.539615

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: agm002844809).

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 agm002844809
data_agm002844809
_cell_length_a     7.31132
_cell_length_b     7.31132
_cell_length_c     5.75323
_cell_angle_alpha  50.54962
_cell_angle_beta   50.54962
_cell_angle_gamma  90.00000
_cell_volume       134.93634
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.69201 0.12500 0.25000 1.00000
  Ir2 Ir 0.05799 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.30799 0.75000 1.00000
  Ir4 Ir 0.87500 0.94201 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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