Navigation

HEAS Data Platform · Materials Science Database

K12HPd6

Alexandria ALEX

Alex-ID: agm006567340 · Space group: R-3 (#148)

Basic Information

Formula
K12HPd6
Alex-ID
agm006567340
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
751.28
ų
Cell a
9.2154
Å
Cell b
9.2154
Å
Cell c
9.2154
Å
α angle
98.86
°
β angle
98.86
°
γ angle
98.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12HPd6
K
12.00 · 63.2%
H
1.00 · 5.3%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
0.1227
eV/atom
Corrected total energy
-45.2919
eV
Raw total energy
-45.2919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

KHPd K KPd2

Computed at

2024-05-29 09:25:03.572863

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: agm006567340).

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 agm006567340
data_agm006567340
_cell_length_a     9.21541
_cell_length_b     9.21541
_cell_length_c     9.21541
_cell_angle_alpha  98.85877
_cell_angle_beta   98.85877
_cell_angle_gamma  98.85877
_cell_volume       751.28280
_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 0.58324 0.43705 0.17783 1.00000
  K2 K 0.43705 0.17783 0.58324 1.00000
  K3 K 0.17783 0.58324 0.43705 1.00000
  K4 K 0.41676 0.56295 0.82217 1.00000
  K5 K 0.56295 0.82217 0.41676 1.00000
  K6 K 0.82217 0.41676 0.56295 1.00000
  K7 K 0.68762 0.04478 0.93495 1.00000
  K8 K 0.06505 0.31238 0.95522 1.00000
  K9 K 0.95522 0.06505 0.31238 1.00000
  K10 K 0.31238 0.95522 0.06505 1.00000
  K11 K 0.93495 0.68762 0.04478 1.00000
  K12 K 0.04478 0.93495 0.68762 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.61593 0.13285 0.28949 1.00000
  Pd2 Pd 0.86715 0.71051 0.38407 1.00000
  Pd3 Pd 0.71051 0.38407 0.86715 1.00000
  Pd4 Pd 0.38407 0.86715 0.71051 1.00000
  Pd5 Pd 0.13285 0.28949 0.61593 1.00000
  Pd6 Pd 0.28949 0.61593 0.13285 1.00000
Get direct link