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Pa3(H4Pd)2

Alexandria ALEX

Alex-ID: agm006409833 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa3(H4Pd)2
Alex-ID
agm006409833
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.03
ų
Cell a
5.5146
Å
Cell b
5.5146
Å
Cell c
6.2606
Å
α angle
63.87
°
β angle
63.87
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(H4Pd)2
Pa
3.00 · 23.1%
H
8.00 · 61.5%
Pd
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.3083
eV/atom
Corrected total energy
-68.8081
eV
Raw total energy
-68.8081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_515_spg12

Decomposition

PaH4 PaH3 PaPd3

Computed at

2024-08-14 09:38:33.231910

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: agm006409833).

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 agm006409833
data_agm006409833
_cell_length_a     5.51458
_cell_length_b     5.51458
_cell_length_c     6.26062
_cell_angle_alpha  63.87066
_cell_angle_beta   63.87066
_cell_angle_gamma  89.90454
_cell_volume       149.03237
_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 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.25050 0.74950 0.00000 1.00000
  Pa3 Pa 0.74950 0.25050 0.00000 1.00000
  H1 H 0.36165 0.36165 0.24857 1.00000
  H2 H 0.63835 0.63835 0.75143 1.00000
  H3 H 0.88987 0.88987 0.24793 1.00000
  H4 H 0.11013 0.11013 0.75207 1.00000
  H5 H 0.88977 0.36264 0.24783 1.00000
  H6 H 0.36264 0.88977 0.24783 1.00000
  H7 H 0.63736 0.11023 0.75217 1.00000
  H8 H 0.11023 0.63736 0.75217 1.00000
  Pd1 Pd 0.64171 0.64171 0.21894 1.00000
  Pd2 Pd 0.35829 0.35829 0.78106 1.00000
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