Navigation

HEAS Data Platform · Materials Science Database

K3(H2Pd)2

Alexandria ALEX

Alex-ID: agm005673398 · Space group: C2/c (#15)

Basic Information

Formula
K3(H2Pd)2
Alex-ID
agm005673398
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
324.88
ų
Cell a
6.0466
Å
Cell b
7.8674
Å
Cell c
7.8675
Å
α angle
111.23
°
β angle
101.87
°
γ angle
101.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(H2Pd)2
K
6.00 · 33.3%
H
8.00 · 44.4%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.2526
eV/atom
Corrected total energy
-57.8499
eV
Raw total energy
-57.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_996_spg15

Decomposition

K2H2Pd KH2Pd

Computed at

2023-06-27 04:39:41.987668

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: agm005673398).

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 agm005673398
data_agm005673398
_cell_length_a     6.04663
_cell_length_b     7.86739
_cell_length_c     7.86746
_cell_angle_alpha  111.23466
_cell_angle_beta   101.87369
_cell_angle_gamma  101.87327
_cell_volume       324.87539
_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 0.93359 0.01341 0.75688 1.00000
  K2 K 0.56641 0.24312 0.98659 1.00000
  K3 K 0.06641 0.98659 0.24312 1.00000
  K4 K 0.43359 0.75688 0.01341 1.00000
  K5 K 0.25000 0.42478 0.57522 1.00000
  K6 K 0.75000 0.57522 0.42478 1.00000
  H1 H 0.47843 0.10901 0.62237 1.00000
  H2 H 0.02156 0.37763 0.89099 1.00000
  H3 H 0.52157 0.89099 0.37763 1.00000
  H4 H 0.97844 0.62237 0.10901 1.00000
  H5 H 0.21291 0.79342 0.67091 1.00000
  H6 H 0.28709 0.32909 0.20659 1.00000
  H7 H 0.78709 0.20658 0.32909 1.00000
  H8 H 0.71291 0.67091 0.79341 1.00000
  Pd1 Pd 0.35242 0.84687 0.52146 1.00000
  Pd2 Pd 0.14758 0.47854 0.15313 1.00000
  Pd3 Pd 0.64758 0.15313 0.47854 1.00000
  Pd4 Pd 0.85242 0.52146 0.84687 1.00000
Get direct link