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La3Si5Ir6

Alexandria ALEX

Alex-ID: agm005703142 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La3Si5Ir6
Alex-ID
agm005703142
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
515.64
ų
Cell a
4.0596
Å
Cell b
10.1371
Å
Cell c
12.5300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Si5Ir6
La
6.00 · 21.4%
Si
10.00 · 35.7%
Ir
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.9494
eV/atom
Corrected total energy
-216.7087
eV
Raw total energy
-216.7087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

LaSiIr2 La(SiIr)2

Computed at

2023-06-30 13:37:16.465367

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: agm005703142).

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 agm005703142
data_agm005703142
_cell_length_a     4.05959
_cell_length_b     10.13715
_cell_length_c     12.52999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.64237
_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 0.25551 0.65095 1.00000
  La2 La 0.50000 0.74449 0.15095 1.00000
  La3 La 0.50000 0.74449 0.84905 1.00000
  La4 La 0.00000 0.25804 0.00000 1.00000
  La5 La 0.50000 0.74196 0.50000 1.00000
  La6 La 0.00000 0.25551 0.34905 1.00000
  Si1 Si 0.00000 0.50699 0.87394 1.00000
  Si2 Si 0.00000 0.85392 0.67661 1.00000
  Si3 Si 0.00000 0.90435 0.00000 1.00000
  Si4 Si 0.50000 0.49301 0.62606 1.00000
  Si5 Si 0.50000 0.09565 0.50000 1.00000
  Si6 Si 0.00000 0.50699 0.12606 1.00000
  Si7 Si 0.50000 0.49301 0.37394 1.00000
  Si8 Si 0.00000 0.85392 0.32339 1.00000
  Si9 Si 0.50000 0.14608 0.82339 1.00000
  Si10 Si 0.50000 0.14608 0.17661 1.00000
  Ir1 Ir 0.00000 0.01359 0.82938 1.00000
  Ir2 Ir 0.50000 0.98641 0.67062 1.00000
  Ir3 Ir 0.50000 0.39323 0.79862 1.00000
  Ir4 Ir 0.50000 0.50354 0.00000 1.00000
  Ir5 Ir 0.00000 0.49646 0.50000 1.00000
  Ir6 Ir 0.00000 0.60677 0.70138 1.00000
  Ir7 Ir 0.00000 0.60677 0.29862 1.00000
  Ir8 Ir 0.50000 0.02758 0.00000 1.00000
  Ir9 Ir 0.00000 0.01359 0.17062 1.00000
  Ir10 Ir 0.50000 0.39323 0.20138 1.00000
  Ir11 Ir 0.00000 0.97242 0.50000 1.00000
  Ir12 Ir 0.50000 0.98641 0.32938 1.00000
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