Navigation

HEAS Data Platform · Materials Science Database

ZnCu4H8Pd

Alexandria ALEX

Alex-ID: agm007053393 · Space group: Cm (#8)

Basic Information

Formula
ZnCu4H8Pd
Alex-ID
agm007053393
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
119.41
ų
Cell a
5.3653
Å
Cell b
5.3653
Å
Cell c
6.4515
Å
α angle
53.31
°
β angle
126.69
°
γ angle
110.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu4H8Pd
Zn
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%
Pd
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2312
eV/atom
Formation energy
0.1347
eV/atom
Corrected total energy
-47.1430
eV
Raw total energy
-47.1430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1329
eV
DOS at Fermi level
3.6208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_89_spg160

Decomposition

CuH4 ZnPd Cu

Computed at

2025-05-27 07:23:43

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: agm007053393).

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 agm007053393
data_agm007053393
_cell_length_a     5.36531
_cell_length_b     5.36531
_cell_length_c     6.45149
_cell_angle_alpha  53.30723
_cell_angle_beta   126.69277
_cell_angle_gamma  110.59665
_cell_volume       119.40503
_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
  Zn1 Zn 0.64919 0.35081 0.89538 1.00000
  Cu1 Cu 0.39545 0.60455 0.13345 1.00000
  Cu2 Cu 0.02709 0.53773 0.53181 1.00000
  Cu3 Cu 0.46227 0.97291 0.53181 1.00000
  Cu4 Cu 0.99753 0.00247 0.56330 1.00000
  H1 H 0.79384 0.76788 0.77110 1.00000
  H2 H 0.23212 0.20616 0.77110 1.00000
  H3 H 0.71821 0.28179 0.67817 1.00000
  H4 H 0.74188 0.25812 0.23341 1.00000
  H5 H 0.22837 0.24553 0.18038 1.00000
  H6 H 0.75447 0.77163 0.18038 1.00000
  H7 H 0.28935 0.71065 0.27709 1.00000
  H8 H 0.26048 0.73952 0.74125 1.00000
  Pd1 Pd 0.00476 0.99524 0.00112 1.00000
Get direct link