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YZn2H8Pd

Alexandria ALEX

Alex-ID: agm007407007 · Space group: P-1 (#2)

Basic Information

Formula
YZn2H8Pd
Alex-ID
agm007407007
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.55
ų
Cell a
4.1115
Å
Cell b
6.1089
Å
Cell c
5.4672
Å
α angle
112.02
°
β angle
80.45
°
γ angle
102.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn2H8Pd
Y
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
-0.1611
eV/atom
Corrected total energy
-42.0637
eV
Raw total energy
-42.0637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_389_spg2

Decomposition

Zn2Pd YH3 H2

Computed at

2025-05-27 09:06:08

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: agm007407007).

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 agm007407007
data_agm007407007
_cell_length_a     4.11147
_cell_length_b     6.10889
_cell_length_c     5.46721
_cell_angle_alpha  112.02080
_cell_angle_beta   80.45039
_cell_angle_gamma  102.96465
_cell_volume       123.54526
_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
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.47946 0.22072 0.77784 1.00000
  Zn2 Zn 0.52054 0.77928 0.22216 1.00000
  H1 H 0.57310 0.62963 0.41205 1.00000
  H2 H 0.87759 0.31279 0.79985 1.00000
  H3 H 0.42690 0.37037 0.58795 1.00000
  H4 H 0.22275 0.92284 0.68842 1.00000
  H5 H 0.77725 0.07716 0.31158 1.00000
  H6 H 0.72949 0.72997 0.88775 1.00000
  H7 H 0.27051 0.27003 0.11225 1.00000
  H8 H 0.12241 0.68721 0.20015 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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