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K(In2Ir)4

Alexandria ALEX

Alex-ID: agm097966035 · Space group: Pm (#6)

Basic Information

Formula
K(In2Ir)4
Alex-ID
agm097966035
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
332.57
ų
Cell a
4.4071
Å
Cell b
9.6137
Å
Cell c
8.8780
Å
α angle
62.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(In2Ir)4
K
1.00 · 7.7%
In
8.00 · 61.5%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-58.3767
eV
Raw total energy
-58.3767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1277_spg6

Decomposition

KIn3Ir In2Ir Ir

Computed at

2025-06-16 07:46:52

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: agm097966035).

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 agm097966035
data_agm097966035
_cell_length_a     4.40708
_cell_length_b     9.61370
_cell_length_c     8.87802
_cell_angle_alpha  62.14810
_cell_angle_beta   90.00095
_cell_angle_gamma  90.00384
_cell_volume       332.57344
_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 0.99998 0.93261 0.15137 1.00000
  In1 In 0.50006 0.15424 0.26318 1.00000
  In2 In 0.49999 0.67267 0.04424 1.00000
  In3 In 0.00002 0.77576 0.57923 1.00000
  In4 In 0.00002 0.18707 0.71620 1.00000
  In5 In 0.49995 0.53157 0.47332 1.00000
  In6 In 0.00011 0.40120 0.27845 1.00000
  In7 In 0.49991 0.39136 0.89831 1.00000
  In8 In 0.50003 0.98532 0.66759 1.00000
  Ir1 Ir 0.00001 0.85381 0.84334 1.00000
  Ir2 Ir 0.99994 0.55613 0.93466 1.00000
  Ir3 Ir 0.99992 0.47185 0.68429 1.00000
  Ir4 Ir 0.00005 0.08642 0.46582 1.00000
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