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La5InIr3

Alexandria ALEX

Alex-ID: agm072188262 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
La5InIr3
Alex-ID
agm072188262
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
252.19
ų
Cell a
6.0339
Å
Cell b
6.0339
Å
Cell c
7.9984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5InIr3
La
5.00 · 55.6%
In
1.00 · 11.1%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.5596
eV/atom
Corrected total energy
-59.0266
eV
Raw total energy
-59.0266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6435
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

La4Ir3 La12InIr7 La5(In2Ir)2

Computed at

2024-09-25 21:02:48.421454

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: agm072188262).

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 agm072188262
data_agm072188262
_cell_length_a     6.03386
_cell_length_b     6.03386
_cell_length_c     7.99844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       252.18923
_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 0.50000 1.00000
  La2 La 0.66667 0.33333 0.78746 1.00000
  La3 La 0.33333 0.66667 0.21254 1.00000
  La4 La 0.33333 0.66667 0.78746 1.00000
  La5 La 0.66667 0.33333 0.21254 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
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