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KZnH4Pd

Alexandria ALEX

Alex-ID: agm007656202 · Space group: P2_1/m (#11)

Basic Information

Formula
KZnH4Pd
Alex-ID
agm007656202
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
208.21
ų
Cell a
4.9208
Å
Cell b
6.1747
Å
Cell c
7.0628
Å
α angle
75.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnH4Pd
K
2.00 · 14.3%
Zn
2.00 · 14.3%
H
8.00 · 57.1%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-0.1785
eV/atom
Corrected total energy
-43.5640
eV
Raw total energy
-43.5640
eV

Electronic Structure

Indirect band gap
0.6313
eV
Direct band gap
0.8932
eV
DOS at Fermi level
-0.0687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1326_spg11

Decomposition

KH9 K2H6Pd K2ZnH4 ZnPd

Computed at

2024-02-09 02:17:06

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: agm007656202).

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 agm007656202
data_agm007656202
_cell_length_a     4.92077
_cell_length_b     6.17474
_cell_length_c     7.06281
_cell_angle_alpha  75.98443
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.21119
_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 0.75000 0.79490 0.31404 1.00000
  K2 K 0.25000 0.20510 0.68596 1.00000
  Zn1 Zn 0.75000 0.36146 0.11647 1.00000
  Zn2 Zn 0.25000 0.63854 0.88353 1.00000
  H1 H 0.97059 0.21433 0.31989 1.00000
  H2 H 0.47059 0.78567 0.68011 1.00000
  H3 H 0.02941 0.78567 0.68011 1.00000
  H4 H 0.52941 0.21433 0.31989 1.00000
  H5 H 0.75000 0.47239 0.69762 1.00000
  H6 H 0.25000 0.52761 0.30238 1.00000
  H7 H 0.75000 0.89020 0.91337 1.00000
  H8 H 0.25000 0.10980 0.08663 1.00000
  Pd1 Pd 0.75000 0.67947 0.80853 1.00000
  Pd2 Pd 0.25000 0.32053 0.19147 1.00000
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