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K5Ir4

Alexandria ALEX

Alex-ID: agm005504661 · Space group: I4/mmm (#139)

Basic Information

Formula
K5Ir4
Alex-ID
agm005504661
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
247.22
ų
Cell a
7.9963
Å
Cell b
7.9963
Å
Cell c
7.9963
Å
α angle
93.85
°
β angle
93.85
°
γ angle
149.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Ir4
K
5.00 · 55.6%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.8503
eV/atom
Formation energy
0.8503
eV/atom
Corrected total energy
-33.3018
eV
Raw total energy
-33.3018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.3094
Total magnetisation
2.8918
μB

Additional Information

Prototype ID

A4B5_51_spg139

Decomposition

Ir K

Computed at

2023-03-19 13:20:40.547454

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: agm005504661).

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 agm005504661
data_agm005504661
_cell_length_a     7.99633
_cell_length_b     7.99633
_cell_length_c     7.99633
_cell_angle_alpha  93.85137
_cell_angle_beta   93.85137
_cell_angle_gamma  149.95849
_cell_volume       247.22290
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.67858 0.32142 0.00000 1.00000
  K3 K 0.32142 0.67858 0.00000 1.00000
  K4 K 0.32142 0.32142 0.64284 1.00000
  K5 K 0.67858 0.67858 0.35716 1.00000
  Ir1 Ir 0.61457 0.00000 0.61457 1.00000
  Ir2 Ir 0.38543 0.00000 0.38543 1.00000
  Ir3 Ir 0.00000 0.38543 0.38543 1.00000
  Ir4 Ir 0.00000 0.61457 0.61457 1.00000
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