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BaH2Pd

Alexandria ALEX

Alex-ID: agm005696038 · Space group: Cccm (#66)

Basic Information

Formula
BaH2Pd
Alex-ID
agm005696038
Elements
3
Sites
8
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
190.45
ų
Cell a
5.3763
Å
Cell b
8.5603
Å
Cell c
5.9535
Å
α angle
135.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH2Pd
Ba
2.00 · 25.0%
H
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.4271
eV/atom
Corrected total energy
-30.6073
eV
Raw total energy
-30.6073
eV

Electronic Structure

Indirect band gap
0.1784
eV
Direct band gap
0.2577
eV
DOS at Fermi level
2.7424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8824_spg66

Decomposition

Ba2H4Pd BaPd2 BaH3Pd

Computed at

2023-07-09 22:20:10.968164

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: agm005696038).

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 agm005696038
data_agm005696038
_cell_length_a     5.37626
_cell_length_b     8.56033
_cell_length_c     5.95351
_cell_angle_alpha  135.96631
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.44927
_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 0.75000 0.37505 0.00001 1.00000
  Ba2 Ba 0.25000 0.87505 0.99999 1.00000
  H1 H 0.75000 0.17750 0.36791 1.00000
  H2 H 0.25000 0.30958 0.63209 1.00000
  H3 H 0.25000 0.44056 0.36798 1.00000
  H4 H 0.75000 0.57258 0.63202 1.00000
  Pd1 Pd 0.00000 0.37504 0.50000 1.00000
  Pd2 Pd 0.50000 0.37504 0.50000 1.00000
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