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PaZnH6Pd

Alexandria ALEX

Alex-ID: agm007026257 · Space group: Imma (#74)

Basic Information

Formula
PaZnH6Pd
Alex-ID
agm007026257
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
165.31
ų
Cell a
6.0809
Å
Cell b
6.0809
Å
Cell c
6.0809
Å
α angle
112.22
°
β angle
120.76
°
γ angle
96.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZnH6Pd
Pa
2.00 · 11.1%
Zn
2.00 · 11.1%
H
12.00 · 66.7%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2796
eV/atom
Formation energy
-0.0610
eV/atom
Corrected total energy
-71.9144
eV
Raw total energy
-71.9144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
9.4015
Total magnetisation
1.0314
μB

Additional Information

Prototype ID

ABCD6_209_spg74

Decomposition

PaH4 ZnPd H2

Computed at

2024-08-07 22:44:05.193589

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: agm007026257).

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 agm007026257
data_agm007026257
_cell_length_a     6.08085
_cell_length_b     6.08085
_cell_length_c     6.08085
_cell_angle_alpha  112.21998
_cell_angle_beta   120.76111
_cell_angle_gamma  96.33702
_cell_volume       165.31017
_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
  Pa1 Pa 0.86383 0.11383 0.75000 1.00000
  Pa2 Pa 0.13617 0.88617 0.25000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.57271 0.32271 0.25000 1.00000
  H2 H 0.86372 0.61372 0.25000 1.00000
  H3 H 0.48400 0.75999 0.42092 1.00000
  H4 H 0.83907 0.06309 0.07908 1.00000
  H5 H 0.83907 0.75999 0.77599 1.00000
  H6 H 0.48400 0.06309 0.72401 1.00000
  H7 H 0.42729 0.67729 0.75000 1.00000
  H8 H 0.13628 0.38628 0.75000 1.00000
  H9 H 0.51600 0.24001 0.57908 1.00000
  H10 H 0.16093 0.93691 0.92092 1.00000
  H11 H 0.16093 0.24001 0.22401 1.00000
  H12 H 0.51600 0.93691 0.27599 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
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