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Ba(H3Pd4)2

Alexandria ALEX

Alex-ID: agm072145618 · Space group: R-3m (#166)

Basic Information

Formula
Ba(H3Pd4)2
Alex-ID
agm072145618
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.63
ų
Cell a
7.3869
Å
Cell b
7.3869
Å
Cell c
7.3869
Å
α angle
47.23
°
β angle
47.23
°
γ angle
47.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(H3Pd4)2
Ba
1.00 · 6.7%
H
6.00 · 40.0%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-0.1462
eV/atom
Corrected total energy
-65.0967
eV
Raw total energy
-65.0967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ba2H3Pd17 Ba(H2Pd)2 HPd

Computed at

2024-10-06 09:18:58.513497

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: agm072145618).

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 agm072145618
data_agm072145618
_cell_length_a     7.38689
_cell_length_b     7.38689
_cell_length_c     7.38689
_cell_angle_alpha  47.22725
_cell_angle_beta   47.22725
_cell_angle_gamma  47.22725
_cell_volume       198.63397
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  H1 H 0.35108 0.71099 0.71099 1.00000
  H2 H 0.71099 0.71099 0.35108 1.00000
  H3 H 0.71099 0.35108 0.71099 1.00000
  H4 H 0.64892 0.28901 0.28901 1.00000
  H5 H 0.28901 0.28901 0.64892 1.00000
  H6 H 0.28901 0.64892 0.28901 1.00000
  Pd1 Pd 0.66458 0.66458 0.66458 1.00000
  Pd2 Pd 0.33542 0.33542 0.33542 1.00000
  Pd3 Pd 0.90850 0.37590 0.37590 1.00000
  Pd4 Pd 0.37590 0.37590 0.90850 1.00000
  Pd5 Pd 0.37590 0.90850 0.37590 1.00000
  Pd6 Pd 0.09150 0.62410 0.62410 1.00000
  Pd7 Pd 0.62410 0.62410 0.09150 1.00000
  Pd8 Pd 0.62410 0.09150 0.62410 1.00000
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