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PaAl(H3Pd)2

Alexandria ALEX

Alex-ID: agm007684155 · Space group: R-3m (#166)

Basic Information

Formula
PaAl(H3Pd)2
Alex-ID
agm007684155
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
90.44
ų
Cell a
6.1323
Å
Cell b
6.1323
Å
Cell c
6.1323
Å
α angle
41.22
°
β angle
41.22
°
γ angle
41.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAl(H3Pd)2
Pa
1.00 · 10.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.3351
eV/atom
Corrected total energy
-46.4194
eV
Raw total energy
-46.4194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2175_spg2

Decomposition

PaH4 AlPd2 H2

Computed at

2024-08-07 21:14:02.438176

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: agm007684155).

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 agm007684155
data_agm007684155
_cell_length_a     6.13228
_cell_length_b     6.13228
_cell_length_c     6.13228
_cell_angle_alpha  41.22044
_cell_angle_beta   41.22044
_cell_angle_gamma  41.22044
_cell_volume       90.43796
_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 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  H1 H 0.54152 0.54152 0.07393 1.00000
  H2 H 0.54152 0.07393 0.54152 1.00000
  H3 H 0.92607 0.45848 0.45848 1.00000
  H4 H 0.45848 0.45848 0.92607 1.00000
  H5 H 0.45848 0.92607 0.45848 1.00000
  H6 H 0.07393 0.54152 0.54152 1.00000
  Pd1 Pd 0.79344 0.79344 0.79344 1.00000
  Pd2 Pd 0.20656 0.20656 0.20656 1.00000
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