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KH6Ir

Alexandria ALEX

Alex-ID: agm076005529 · Space group: Cm (#8)

Basic Information

Formula
KH6Ir
Alex-ID
agm076005529
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.67
ų
Cell a
6.6824
Å
Cell b
6.6824
Å
Cell c
5.2919
Å
α angle
41.34
°
β angle
138.66
°
γ angle
133.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH6Ir
K
1.00 · 12.5%
H
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.1628
eV/atom
Corrected total energy
-30.7038
eV
Raw total energy
-30.7038
eV

Electronic Structure

Indirect band gap
1.9346
eV
Direct band gap
1.9410
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_239_spg12

Decomposition

K2H7Ir H2 Ir

Computed at

2025-06-26 08:14:49

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: agm076005529).

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 agm076005529
data_agm076005529
_cell_length_a     6.68242
_cell_length_b     6.68242
_cell_length_c     5.29191
_cell_angle_alpha  41.34365
_cell_angle_beta   138.65635
_cell_angle_gamma  133.65515
_cell_volume       98.67460
_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 0.09726 0.90274 0.39476 1.00000
  H1 H 0.45586 0.95154 0.12132 1.00000
  H2 H 0.99904 0.37727 0.56933 1.00000
  H3 H 0.04846 0.54414 0.12132 1.00000
  H4 H 0.62273 0.00096 0.56933 1.00000
  H5 H 0.71886 0.28114 0.85049 1.00000
  H6 H 0.55258 0.44742 0.87020 1.00000
  Ir1 Ir 0.76926 0.23074 0.24834 1.00000
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