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K2Sr6Ir

Alexandria ALEX

Alex-ID: agm005809948 · Space group: Fm-3m (#225)

Basic Information

Formula
K2Sr6Ir
Alex-ID
agm005809948
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
467.01
ų
Cell a
8.7071
Å
Cell b
8.7071
Å
Cell c
8.7111
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sr6Ir
K
2.00 · 22.2%
Sr
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.0569
eV/atom
Corrected total energy
-21.7143
eV
Raw total energy
-21.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Sr6Ir K

Computed at

2023-07-08 06:28:58.562993

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: agm005809948).

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 agm005809948
data_agm005809948
_cell_length_a     8.70708
_cell_length_b     8.70708
_cell_length_c     8.71109
_cell_angle_alpha  59.98779
_cell_angle_beta   59.98780
_cell_angle_gamma  60.03177
_cell_volume       467.01033
_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
  K1 K 0.24996 0.24996 0.24972 1.00000
  K2 K 0.75004 0.75004 0.75028 1.00000
  Sr1 Sr 0.26075 0.26075 0.73877 1.00000
  Sr2 Sr 0.26103 0.73910 0.26085 1.00000
  Sr3 Sr 0.73897 0.26090 0.73915 1.00000
  Sr4 Sr 0.73910 0.26103 0.26085 1.00000
  Sr5 Sr 0.26090 0.73897 0.73915 1.00000
  Sr6 Sr 0.73925 0.73925 0.26123 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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