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LaIr2I

Alexandria ALEX

Alex-ID: agm002840552 · Space group: I-42d (#122)

Basic Information

Formula
LaIr2I
Alex-ID
agm002840552
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
213.90
ų
Cell a
4.9457
Å
Cell b
4.9457
Å
Cell c
9.4184
Å
α angle
74.78
°
β angle
74.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaIr2I
I
2.00 · 25.0%
Ir
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1240
eV/atom
Formation energy
0.2532
eV/atom
Corrected total energy
-46.3739
eV
Raw total energy
-46.3739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

LaIr3 LaI3

Computed at

2017-02-23 19:54:04

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: agm002840552).

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 agm002840552
data_agm002840552
_cell_length_a     4.94567
_cell_length_b     4.94567
_cell_length_c     9.41838
_cell_angle_alpha  74.77834
_cell_angle_beta   74.77834
_cell_angle_gamma  90.00000
_cell_volume       213.90083
_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
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.46136 0.12500 0.25000 1.00000
  Ir2 Ir 0.28864 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.53864 0.75000 1.00000
  Ir4 Ir 0.87500 0.71136 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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