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Zr(H4Pd)2

Alexandria ALEX

Alex-ID: agm007304876 · Space group: Amm2 (#38)

Basic Information

Formula
Zr(H4Pd)2
Alex-ID
agm007304876
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
91.24
ų
Cell a
4.6863
Å
Cell b
4.6863
Å
Cell c
4.1569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(H4Pd)2
Zr
1.00 · 9.1%
H
8.00 · 72.7%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-0.1000
eV/atom
Corrected total energy
-45.9518
eV
Raw total energy
-45.9518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1227
eV
DOS at Fermi level
1.6146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_784_spg12

Decomposition

ZrH3Pd H4Pd Zr4H15

Computed at

2024-10-14 17:51:33.352578

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: agm007304876).

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 agm007304876
data_agm007304876
_cell_length_a     4.68630
_cell_length_b     4.68630
_cell_length_c     4.15686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  88.14131
_cell_volume       91.24240
_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
  Zr1 Zr 0.16607 0.83393 0.50000 1.00000
  H1 H 0.05225 0.23986 0.35367 1.00000
  H2 H 0.76014 0.94775 0.35367 1.00000
  H3 H 0.46124 0.53876 0.71746 1.00000
  H4 H 0.05225 0.23986 0.64633 1.00000
  H5 H 0.76014 0.94775 0.64633 1.00000
  H6 H 0.46124 0.53876 0.28254 1.00000
  H7 H 0.34447 0.98524 0.00000 1.00000
  H8 H 0.01476 0.65553 0.00000 1.00000
  Pd1 Pd 0.66052 0.76701 0.00000 1.00000
  Pd2 Pd 0.23299 0.33948 0.00000 1.00000
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