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Ba4HPd2

Alexandria ALEX

Alex-ID: agm003447633 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba4HPd2
Alex-ID
agm003447633
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
501.89
ų
Cell a
7.5633
Å
Cell b
7.8281
Å
Cell c
8.8618
Å
α angle
90.00
°
β angle
106.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4HPd2
Ba
8.00 · 57.1%
H
2.00 · 14.3%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.4135
eV/atom
Corrected total energy
-48.4214
eV
Raw total energy
-48.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1203_spg11

Decomposition

Ba3Pd2 Ba2Pd BaH2

Computed at

2022-02-28 19:28:46.452670

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: agm003447633).

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 agm003447633
data_agm003447633
_cell_length_a     7.56332
_cell_length_b     7.82807
_cell_length_c     8.86181
_cell_angle_alpha  90.00000
_cell_angle_beta   106.94873
_cell_angle_gamma  90.00000
_cell_volume       501.88569
_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 0.49147 0.50647 0.24979 1.00000
  Ba2 Ba 0.04544 0.75000 0.89380 1.00000
  Ba3 Ba 0.95456 0.25000 0.10620 1.00000
  Ba4 Ba 0.49147 0.99353 0.24979 1.00000
  Ba5 Ba 0.95886 0.25000 0.62271 1.00000
  Ba6 Ba 0.50853 0.00647 0.75021 1.00000
  Ba7 Ba 0.50853 0.49353 0.75021 1.00000
  Ba8 Ba 0.04114 0.75000 0.37729 1.00000
  H1 H 0.25526 0.75000 0.18983 1.00000
  H2 H 0.74474 0.25000 0.81017 1.00000
  Pd1 Pd 0.72145 0.75000 0.05293 1.00000
  Pd2 Pd 0.27855 0.25000 0.94707 1.00000
  Pd3 Pd 0.27536 0.25000 0.44180 1.00000
  Pd4 Pd 0.72464 0.75000 0.55820 1.00000
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