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Ba2H7Pd

Alexandria ALEX

Alex-ID: agm006204530 · Space group: R-3m (#166)

Basic Information

Formula
Ba2H7Pd
Alex-ID
agm006204530
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.71
ų
Cell a
5.2936
Å
Cell b
5.2931
Å
Cell c
8.6975
Å
α angle
107.61
°
β angle
72.34
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2H7Pd
H
7.00 · 70.0%
Ba
2.00 · 20.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.3995
eV/atom
Corrected total energy
-35.7112
eV
Raw total energy
-35.7112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Ba2H6Pd H2

Computed at

2023-12-01 00:29:03

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: agm006204530).

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 agm006204530
data_agm006204530
_cell_length_a     5.29360
_cell_length_b     5.29308
_cell_length_c     8.69750
_cell_angle_alpha  107.60865
_cell_angle_beta   72.33771
_cell_angle_gamma  120.00161
_cell_volume       197.71113
_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
  H1 H 0.09105 0.70510 0.11086 1.00000
  H2 H 0.85544 0.00648 0.88278 1.00000
  H3 H 0.32282 0.47388 0.88275 1.00000
  H4 H 0.09099 0.23770 0.11089 1.00000
  H5 H 0.47321 0.85536 0.49683 1.00000
  H6 H 0.62365 0.23767 0.11087 1.00000
  H7 H 0.85550 0.47387 0.88273 1.00000
  Ba1 Ba 0.37271 0.95691 0.79850 1.00000
  Ba2 Ba 0.57378 0.75462 0.19515 1.00000
  Pd1 Pd 0.97325 0.35580 0.99681 1.00000
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