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KH11Pd5

Alexandria ALEX

Alex-ID: agm006533320 · Space group: Cm (#8)

Basic Information

Formula
KH11Pd5
Alex-ID
agm006533320
Elements
3
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
192.63
ų
Cell a
5.4928
Å
Cell b
5.4928
Å
Cell c
7.1107
Å
α angle
79.46
°
β angle
79.46
°
γ angle
108.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH11Pd5
K
1.00 · 5.9%
H
11.00 · 64.7%
Pd
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.1159
eV/atom
Corrected total energy
-64.6745
eV
Raw total energy
-64.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2042
eV
DOS at Fermi level
0.4550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_116_spg8

Decomposition

H4Pd K(H3Pd)2 HPd

Computed at

2024-02-26 10:34:13

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: agm006533320).

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 agm006533320
data_agm006533320
_cell_length_a     5.49283
_cell_length_b     5.49283
_cell_length_c     7.11070
_cell_angle_alpha  79.46133
_cell_angle_beta   79.46133
_cell_angle_gamma  108.92835
_cell_volume       192.62693
_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 0.99772 0.99772 0.93416 1.00000
  H1 H 0.43096 0.43096 0.76261 1.00000
  H2 H 0.55358 0.55358 0.24926 1.00000
  H3 H 0.47471 0.87289 0.39725 1.00000
  H4 H 0.52916 0.10078 0.62028 1.00000
  H5 H 0.10078 0.52916 0.62028 1.00000
  H6 H 0.87289 0.47471 0.39725 1.00000
  H7 H 0.23721 0.23721 0.44038 1.00000
  H8 H 0.47512 0.78392 0.88437 1.00000
  H9 H 0.47218 0.16838 0.13522 1.00000
  H10 H 0.16838 0.47218 0.13522 1.00000
  H11 H 0.78392 0.47512 0.88437 1.00000
  Pd1 Pd 0.54130 0.22089 0.35942 1.00000
  Pd2 Pd 0.42201 0.74802 0.65533 1.00000
  Pd3 Pd 0.74802 0.42201 0.65533 1.00000
  Pd4 Pd 0.22089 0.54130 0.35942 1.00000
  Pd5 Pd 0.47684 0.47684 0.00853 1.00000
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