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BaFeH5Pd

Alexandria ALEX

Alex-ID: agm006809459 · Space group: C2/c (#15)

Basic Information

Formula
BaFeH5Pd
Alex-ID
agm006809459
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
194.36
ų
Cell a
5.3316
Å
Cell b
5.3316
Å
Cell c
7.1984
Å
α angle
87.33
°
β angle
87.33
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeH5Pd
Ba
2.00 · 12.5%
Fe
2.00 · 12.5%
H
10.00 · 62.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2172
eV/atom
Formation energy
-0.1724
eV/atom
Corrected total energy
-66.3127
eV
Raw total energy
-66.3127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
7.1762
Total magnetisation
3.7629
μB

Additional Information

Prototype ID

ABCD5_183_spg15

Decomposition

BaH4Pd Ba(H2Pd)2 BaFeH8 Fe

Computed at

2024-03-15 18:56:57.880091

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: agm006809459).

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 agm006809459
data_agm006809459
_cell_length_a     5.33164
_cell_length_b     5.33164
_cell_length_c     7.19840
_cell_angle_alpha  87.32652
_cell_angle_beta   87.32652
_cell_angle_gamma  107.66788
_cell_volume       194.36251
_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 0.64692 0.35308 0.25000 1.00000
  Ba2 Ba 0.35308 0.64692 0.75000 1.00000
  Fe1 Fe 0.23223 0.76777 0.25000 1.00000
  Fe2 Fe 0.76777 0.23223 0.75000 1.00000
  H1 H 0.02953 0.97047 0.25000 1.00000
  H2 H 0.97047 0.02953 0.75000 1.00000
  H3 H 0.29233 0.92035 0.44786 1.00000
  H4 H 0.70767 0.07965 0.55214 1.00000
  H5 H 0.07965 0.70767 0.05214 1.00000
  H6 H 0.92035 0.29233 0.94786 1.00000
  H7 H 0.49824 0.77539 0.12853 1.00000
  H8 H 0.50176 0.22461 0.87147 1.00000
  H9 H 0.22461 0.50176 0.37147 1.00000
  H10 H 0.77539 0.49824 0.62853 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
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