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La5Ir4

Alexandria ALEX

Alex-ID: agm005504035 · Space group: I4/mmm (#139)

Basic Information

Formula
La5Ir4
Alex-ID
agm005504035
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.85
ų
Cell a
6.8643
Å
Cell b
6.8643
Å
Cell c
6.8643
Å
α angle
99.28
°
β angle
99.28
°
γ angle
132.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ir4
La
5.00 · 55.6%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4506
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-62.4169
eV
Raw total energy
-62.4169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

La4Ir3 LaIr

Computed at

2023-03-19 13:26:31.612234

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: agm005504035).

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 agm005504035
data_agm005504035
_cell_length_a     6.86430
_cell_length_b     6.86430
_cell_length_c     6.86430
_cell_angle_alpha  99.27644
_cell_angle_beta   99.27644
_cell_angle_gamma  132.65668
_cell_volume       217.85015
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.69300 0.30700 0.00000 1.00000
  La3 La 0.30700 0.69300 0.00000 1.00000
  La4 La 0.30700 0.30700 0.61399 1.00000
  La5 La 0.69300 0.69300 0.38601 1.00000
  Ir1 Ir 0.65164 0.00000 0.65164 1.00000
  Ir2 Ir 0.34836 0.00000 0.34836 1.00000
  Ir3 Ir 0.00000 0.34836 0.34836 1.00000
  Ir4 Ir 0.00000 0.65164 0.65164 1.00000
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