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Ba2FeH6Pd

Alexandria ALEX

Alex-ID: agm007155434 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2FeH6Pd
Alex-ID
agm007155434
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.48
ų
Cell a
5.7364
Å
Cell b
5.7364
Å
Cell c
5.7364
Å
α angle
124.78
°
β angle
124.78
°
γ angle
81.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2FeH6Pd
Ba
2.00 · 20.0%
Fe
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.4072
eV/atom
Corrected total energy
-41.0114
eV
Raw total energy
-41.0114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
5.3698
Total magnetisation
0.1514
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

BaH3Pd Ba2FeH6 Fe

Computed at

2024-03-15 20:58:23.211534

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: agm007155434).

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 agm007155434
data_agm007155434
_cell_length_a     5.73639
_cell_length_b     5.73639
_cell_length_c     5.73639
_cell_angle_alpha  124.78347
_cell_angle_beta   124.78347
_cell_angle_gamma  81.89698
_cell_volume       122.47613
_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 0.25000 0.50000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76618 0.23382 0.00000 1.00000
  H2 H 0.81114 0.81114 0.00000 1.00000
  H3 H 0.23382 0.76618 0.00000 1.00000
  H4 H 0.76618 0.76618 0.53237 1.00000
  H5 H 0.18886 0.18886 0.00000 1.00000
  H6 H 0.23382 0.23382 0.46763 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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