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Sr8LiIr2

Alexandria ALEX

Alex-ID: agm005999822 · Space group: P-1 (#2)

Basic Information

Formula
Sr8LiIr2
Alex-ID
agm005999822
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
467.37
ų
Cell a
6.1812
Å
Cell b
11.8640
Å
Cell c
9.1791
Å
α angle
134.64
°
β angle
82.49
°
γ angle
88.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8LiIr2
Sr
8.00 · 72.7%
Li
1.00 · 9.1%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.0489
eV/atom
Corrected total energy
-33.6896
eV
Raw total energy
-33.6896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1484_spg12

Decomposition

Sr(Li2Ir)4 Sr6Ir Sr4Ir

Computed at

2023-10-21 01:21:51

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: agm005999822).

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 agm005999822
data_agm005999822
_cell_length_a     6.18117
_cell_length_b     11.86404
_cell_length_c     9.17911
_cell_angle_alpha  134.63513
_cell_angle_beta   82.48755
_cell_angle_gamma  88.09636
_cell_volume       467.36699
_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
  Sr1 Sr 0.30354 0.63482 0.26246 1.00000
  Sr2 Sr 0.69646 0.36518 0.73751 1.00000
  Sr3 Sr 0.80069 0.82586 0.20701 1.00000
  Sr4 Sr 0.30277 0.15684 0.34502 1.00000
  Sr5 Sr 0.24163 0.62542 0.73816 1.00000
  Sr6 Sr 0.19931 0.17415 0.79297 1.00000
  Sr7 Sr 0.69723 0.84315 0.65496 1.00000
  Sr8 Sr 0.75837 0.37458 0.26184 1.00000
  Li1 Li 0.00000 0.00000 0.99999 1.00000
  Ir1 Ir 0.15455 0.44416 0.84002 1.00000
  Ir2 Ir 0.84545 0.55584 0.15996 1.00000
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