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Zr(H3Pd)2

Alexandria ALEX

Alex-ID: agm007019023 · Space group: Fd-3m (#227)

Basic Information

Formula
Zr(H3Pd)2
Alex-ID
agm007019023
Elements
3
Sites
18
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
150.34
ų
Cell a
5.9685
Å
Cell b
5.9685
Å
Cell c
5.9685
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(H3Pd)2
Zr
2.00 · 11.1%
H
12.00 · 66.7%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2767
eV/atom
Formation energy
-0.0490
eV/atom
Corrected total energy
-77.6264
eV
Raw total energy
-77.6264
eV

Electronic Structure

Indirect band gap
0.1343
eV
Direct band gap
0.1343
eV
DOS at Fermi level
7.3987
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

ZrH3Pd H4Pd ZrPd3

Computed at

2024-08-07 22:25:11.797264

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: agm007019023).

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 agm007019023
data_agm007019023
_cell_length_a     5.96853
_cell_length_b     5.96853
_cell_length_c     5.96853
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       150.34447
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.25000 0.25000 0.25000 1.00000
  H1 H 0.51276 0.51276 0.98724 1.00000
  H2 H 0.98724 0.98724 0.51276 1.00000
  H3 H 0.98724 0.51276 0.51276 1.00000
  H4 H 0.51276 0.98724 0.98724 1.00000
  H5 H 0.51276 0.98724 0.51276 1.00000
  H6 H 0.98724 0.51276 0.98724 1.00000
  H7 H 0.73724 0.73724 0.26276 1.00000
  H8 H 0.26276 0.26276 0.73724 1.00000
  H9 H 0.26276 0.73724 0.73724 1.00000
  H10 H 0.73724 0.26276 0.26276 1.00000
  H11 H 0.73724 0.26276 0.73724 1.00000
  H12 H 0.26276 0.73724 0.26276 1.00000
  Pd1 Pd 0.62500 0.12500 0.62500 1.00000
  Pd2 Pd 0.12500 0.62500 0.62500 1.00000
  Pd3 Pd 0.62500 0.62500 0.12500 1.00000
  Pd4 Pd 0.62500 0.62500 0.62500 1.00000
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