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LiTaIr2

Alexandria ALEX

Alex-ID: agm003828811 · Space group: P4mm (#99)

Basic Information

Formula
LiTaIr2
Alex-ID
agm003828811
Elements
3
Sites
4
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
60.40
ų
Cell a
3.3124
Å
Cell b
3.3124
Å
Cell c
5.5043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTaIr2
Ir
2.00 · 50.0%
Li
1.00 · 25.0%
Ta
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4636
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-32.0277
eV
Raw total energy
-32.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3307
eV
DOS at Fermi level
1.9566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6852_spg99

Decomposition

LiTaIr2

Computed at

2023-03-06 17:55:57.121397

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: agm003828811).

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 agm003828811
data_agm003828811
_cell_length_a     3.31244
_cell_length_b     3.31244
_cell_length_c     5.50434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       60.39525
_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
  Ir1 Ir 0.00000 0.00000 0.97301 1.00000
  Ir2 Ir 0.50000 0.50000 0.30464 1.00000
  Li1 Li 0.00000 0.00000 0.46975 1.00000
  Ta1 Ta 0.50000 0.50000 0.75259 1.00000
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