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La8In2Ir3

Alexandria ALEX

Alex-ID: agm005643132 · Space group: Cmmm (#65)

Basic Information

Formula
La8In2Ir3
Alex-ID
agm005643132
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
411.48
ų
Cell a
5.1303
Å
Cell b
10.4140
Å
Cell c
9.2946
Å
α angle
124.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8In2Ir3
La
8.00 · 61.5%
In
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.4374
eV/atom
Corrected total energy
-77.2281
eV
Raw total energy
-77.2281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

La3InIr La5InIr2

Computed at

2023-06-15 20:16:34.066699

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: agm005643132).

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 agm005643132
data_agm005643132
_cell_length_a     5.13030
_cell_length_b     10.41398
_cell_length_c     9.29459
_cell_angle_alpha  124.04280
_cell_angle_beta   90.00022
_cell_angle_gamma  89.99997
_cell_volume       411.47668
_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 1.00000 0.60921 0.21832 1.00000
  La2 La 0.00000 0.39079 0.78168 1.00000
  La3 La 1.00000 0.11054 0.22044 1.00000
  La4 La 0.00000 0.88946 0.77956 1.00000
  La5 La 0.50000 0.64497 0.77761 1.00000
  La6 La 0.50000 0.13217 0.77692 1.00000
  La7 La 0.50000 0.86783 0.22308 1.00000
  La8 La 0.50000 0.35503 0.22239 1.00000
  In1 In 0.50000 0.25670 0.51278 1.00000
  In2 In 0.50000 0.74330 0.48722 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.26072 0.99944 1.00000
  Ir3 Ir 1.00000 0.73928 0.00056 1.00000
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