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ZnHPd2

Alexandria ALEX

Alex-ID: agm005686759 · Space group: P-1 (#2)

Basic Information

Formula
ZnHPd2
Alex-ID
agm005686759
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.99
ų
Cell a
2.9787
Å
Cell b
5.9211
Å
Cell c
6.7140
Å
α angle
67.64
°
β angle
63.07
°
γ angle
74.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHPd2
Zn
2.00 · 25.0%
H
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.3292
eV/atom
Corrected total energy
-32.4408
eV
Raw total energy
-32.4408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
1.8311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8935_spg2

Decomposition

ZnHPd2

Computed at

2023-07-10 11:59:51.408019

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: agm005686759).

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 agm005686759
data_agm005686759
_cell_length_a     2.97872
_cell_length_b     5.92114
_cell_length_c     6.71398
_cell_angle_alpha  67.64015
_cell_angle_beta   63.07047
_cell_angle_gamma  74.51006
_cell_volume       96.99155
_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 0.10339 0.21898 0.54333 1.00000
  Zn2 Zn 0.89662 0.78102 0.45667 1.00000
  H1 H 0.99816 0.29261 0.09213 1.00000
  H2 H 0.00183 0.70739 0.90787 1.00000
  Pd1 Pd 0.54013 0.09914 0.15378 1.00000
  Pd2 Pd 0.45987 0.90086 0.84622 1.00000
  Pd3 Pd 0.25402 0.45745 0.76390 1.00000
  Pd4 Pd 0.74598 0.54255 0.23610 1.00000
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