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K5(H6Pd)2

Alexandria ALEX

Alex-ID: agm006372014 · Space group: P-1 (#2)

Basic Information

Formula
K5(H6Pd)2
Alex-ID
agm006372014
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
330.80
ų
Cell a
6.4636
Å
Cell b
11.0617
Å
Cell c
6.4593
Å
α angle
96.34
°
β angle
59.94
°
γ angle
65.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(H6Pd)2
K
5.00 · 26.3%
H
12.00 · 63.2%
Pd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-59.1325
eV
Raw total energy
-59.1325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1340
eV
DOS at Fermi level
2.8300
Total magnetisation
0.5167
μB

Additional Information

Prototype ID

A2B5C12_936_spg2

Decomposition

K2H6Pd KH K2H4Pd

Computed at

2025-04-29 10:21:01

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: agm006372014).

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 agm006372014
data_agm006372014
_cell_length_a     6.46358
_cell_length_b     11.06168
_cell_length_c     6.45932
_cell_angle_alpha  96.33508
_cell_angle_beta   59.94402
_cell_angle_gamma  65.09289
_cell_volume       330.80048
_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 0.87517 0.31798 0.88398 1.00000
  K2 K 0.50422 0.31406 0.56934 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.49578 0.68594 0.43066 1.00000
  K5 K 0.12483 0.68202 0.11602 1.00000
  H1 H 0.03709 0.00344 0.93402 1.00000
  H2 H 0.94651 0.54166 0.88710 1.00000
  H3 H 0.26368 0.24877 0.38979 1.00000
  H4 H 0.51412 0.73919 0.01706 1.00000
  H5 H 0.99476 0.27725 0.22895 1.00000
  H6 H 0.81018 0.50415 0.59547 1.00000
  H7 H 0.18982 0.49585 0.40453 1.00000
  H8 H 0.48588 0.26081 0.98294 1.00000
  H9 H 0.00524 0.72275 0.77105 1.00000
  H10 H 0.05349 0.45834 0.11290 1.00000
  H11 H 0.73632 0.75123 0.61021 1.00000
  H12 H 0.96291 0.99656 0.06598 1.00000
  Pd1 Pd 0.14369 0.36545 0.27031 1.00000
  Pd2 Pd 0.85631 0.63455 0.72969 1.00000
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