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Zr2H12Pd3Pb

Alexandria ALEX

Alex-ID: agm006556089 · Space group: R-3m (#166)

Basic Information

Formula
Zr2H12Pd3Pb
Alex-ID
agm006556089
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.68
ų
Cell a
6.0364
Å
Cell b
6.0364
Å
Cell c
6.0364
Å
α angle
63.53
°
β angle
63.53
°
γ angle
63.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2H12Pd3Pb
Zr
2.00 · 11.1%
H
12.00 · 66.7%
Pd
3.00 · 16.7%
Pb
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3262
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-75.0860
eV
Raw total energy
-75.0860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

ZrH3Pd H4Pd H6Pb ZrPd3

Computed at

2024-08-07 18:41:45.533412

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: agm006556089).

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 agm006556089
data_agm006556089
_cell_length_a     6.03638
_cell_length_b     6.03638
_cell_length_c     6.03638
_cell_angle_alpha  63.53242
_cell_angle_beta   63.53242
_cell_angle_gamma  63.53242
_cell_volume       167.67613
_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 0.39522 0.39522 0.39522 1.00000
  Zr2 Zr 0.60478 0.60478 0.60478 1.00000
  H1 H 0.68614 0.18177 0.68614 1.00000
  H2 H 0.16876 0.53263 0.16876 1.00000
  H3 H 0.53263 0.16876 0.16876 1.00000
  H4 H 0.18177 0.68614 0.68614 1.00000
  H5 H 0.16876 0.16876 0.53263 1.00000
  H6 H 0.68614 0.68614 0.18177 1.00000
  H7 H 0.31386 0.81823 0.31386 1.00000
  H8 H 0.83124 0.46737 0.83124 1.00000
  H9 H 0.46737 0.83124 0.83124 1.00000
  H10 H 0.81823 0.31386 0.31386 1.00000
  H11 H 0.83124 0.83124 0.46737 1.00000
  H12 H 0.31386 0.31386 0.81823 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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