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Sr8Ir

Alexandria ALEX

Alex-ID: agm017691713 · Space group: Fm-3m (#225)

Basic Information

Formula
Sr8Ir
Alex-ID
agm017691713
Elements
2
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
440.32
ų
Cell a
8.5394
Å
Cell b
8.5394
Å
Cell c
8.5394
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ir
Sr
8.00 · 88.9%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.1165
eV/atom
Corrected total energy
-23.4253
eV
Raw total energy
-23.4253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_22_spg225

Decomposition

Sr6Ir Sr

Computed at

2025-02-03 05:45:23

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: agm017691713).

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 agm017691713
data_agm017691713
_cell_length_a     8.53939
_cell_length_b     8.53939
_cell_length_c     8.53939
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       440.31641
_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 0.25000 0.25000 0.25000 1.00000
  Sr2 Sr 0.75000 0.75000 0.75000 1.00000
  Sr3 Sr 0.74227 0.25773 0.25773 1.00000
  Sr4 Sr 0.25773 0.25773 0.74227 1.00000
  Sr5 Sr 0.74227 0.74227 0.25773 1.00000
  Sr6 Sr 0.25773 0.74227 0.25773 1.00000
  Sr7 Sr 0.74227 0.25773 0.74227 1.00000
  Sr8 Sr 0.25773 0.74227 0.74227 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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