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La3Si2Ir7

Alexandria ALEX

Alex-ID: agm024535087 · Space group: R-3m (#166)

Basic Information

Formula
La3Si2Ir7
Alex-ID
agm024535087
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.98
ų
Cell a
8.7037
Å
Cell b
8.7037
Å
Cell c
8.7037
Å
α angle
37.48
°
β angle
37.48
°
γ angle
37.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Si2Ir7
La
3.00 · 25.0%
Si
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.8246
eV/atom
Corrected total energy
-97.5506
eV
Raw total energy
-97.5506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

La6Si19Ir30 LaSiIr2 LaIr2

Computed at

2024-12-04 12:19:16

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: agm024535087).

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 agm024535087
data_agm024535087
_cell_length_a     8.70374
_cell_length_b     8.70374
_cell_length_c     8.70374
_cell_angle_alpha  37.48488
_cell_angle_beta   37.48488
_cell_angle_gamma  37.48488
_cell_volume       218.98212
_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 0.14185 0.14185 0.14185 1.00000
  La3 La 0.85815 0.85815 0.85815 1.00000
  Si1 Si 0.33372 0.33372 0.33372 1.00000
  Si2 Si 0.66628 0.66628 0.66628 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07739 0.57427 0.57427 1.00000
  Ir3 Ir 0.57427 0.57427 0.07739 1.00000
  Ir4 Ir 0.57427 0.07739 0.57427 1.00000
  Ir5 Ir 0.92261 0.42573 0.42573 1.00000
  Ir6 Ir 0.42573 0.92261 0.42573 1.00000
  Ir7 Ir 0.42573 0.42573 0.92261 1.00000
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