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KIr3

Alexandria ALEX

Alex-ID: agm005488636 · Space group: I4/mmm (#139)

Basic Information

Formula
KIr3
Alex-ID
agm005488636
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.12
ų
Cell a
8.4761
Å
Cell b
8.4761
Å
Cell c
8.4761
Å
α angle
151.87
°
β angle
151.87
°
γ angle
40.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIr3
K
2.00 · 25.0%
Ir
6.00 · 75.0%

Energy & Stability

Energy above hull
1.2366
eV/atom
Formation energy
1.2366
eV/atom
Corrected total energy
-45.4774
eV
Raw total energy
-45.4774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.7144
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Ir K

Computed at

2023-03-19 00:11:53.084129

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: agm005488636).

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 agm005488636
data_agm005488636
_cell_length_a     8.47607
_cell_length_b     8.47607
_cell_length_c     8.47607
_cell_angle_alpha  151.86690
_cell_angle_beta   151.86690
_cell_angle_gamma  40.20770
_cell_volume       135.12279
_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 0.62631 0.62631 0.00000 1.00000
  K2 K 0.37369 0.37369 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.75000 0.25000 0.50000 1.00000
  Ir4 Ir 0.25000 0.75000 0.50000 1.00000
  Ir5 Ir 0.87861 0.87861 0.00000 1.00000
  Ir6 Ir 0.12139 0.12139 0.00000 1.00000
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