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KH6IrPd

Alexandria ALEX

Alex-ID: agm005098705 · Space group: Amm2 (#38)

Basic Information

Formula
KH6IrPd
Alex-ID
agm005098705
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
101.67
ų
Cell a
5.3222
Å
Cell b
5.0205
Å
Cell c
4.4872
Å
α angle
89.96
°
β angle
90.01
°
γ angle
57.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH6IrPd
K
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.1775
eV/atom
Corrected total energy
-36.1921
eV
Raw total energy
-36.1921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2291
eV
DOS at Fermi level
1.1832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_423_spg38

Decomposition

H4Pd K2H7Ir HPd Ir

Computed at

2022-12-15 13:55:56.673172

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: agm005098705).

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 agm005098705
data_agm005098705
_cell_length_a     5.32220
_cell_length_b     5.02050
_cell_length_c     4.48722
_cell_angle_alpha  89.96461
_cell_angle_beta   90.00750
_cell_angle_gamma  57.99222
_cell_volume       101.67137
_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 0.99100 0.01792 0.99999 1.00000
  H1 H 0.05717 0.26662 0.49964 1.00000
  H2 H 0.48483 0.03051 0.72101 1.00000
  H3 H 0.67613 0.26663 0.49939 1.00000
  H4 H 0.98360 0.69465 0.50078 1.00000
  H5 H 0.32180 0.69464 0.50078 1.00000
  H6 H 0.48457 0.03053 0.27858 1.00000
  Ir1 Ir 0.32712 0.34569 0.49977 1.00000
  Pd1 Pd 0.67354 0.65285 0.49997 1.00000
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