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BaNa(H3Pd)2

Alexandria ALEX

Alex-ID: agm004946643 · Space group: C2/c (#15)

Basic Information

Formula
BaNa(H3Pd)2
Alex-ID
agm004946643
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
260.21
ų
Cell a
6.9200
Å
Cell b
6.9200
Å
Cell c
5.5564
Å
α angle
97.72
°
β angle
97.72
°
γ angle
83.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa(H3Pd)2
Ba
2.00 · 10.0%
Na
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.3170
eV/atom
Corrected total energy
-72.4713
eV
Raw total energy
-72.4713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1195_spg15

Decomposition

BaH3Pd NaH3Pd

Computed at

2022-07-23 13:37:28.665331

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: agm004946643).

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 agm004946643
data_agm004946643
_cell_length_a     6.91999
_cell_length_b     6.91999
_cell_length_c     5.55636
_cell_angle_alpha  97.71682
_cell_angle_beta   97.71682
_cell_angle_gamma  83.87449
_cell_volume       260.20839
_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 0.14310 0.85690 0.25000 1.00000
  Ba2 Ba 0.85690 0.14310 0.75000 1.00000
  Na1 Na 0.59347 0.40653 0.25000 1.00000
  Na2 Na 0.40653 0.59347 0.75000 1.00000
  H1 H 0.94367 0.22971 0.29178 1.00000
  H2 H 0.77029 0.05633 0.20822 1.00000
  H3 H 0.05633 0.77029 0.70822 1.00000
  H4 H 0.22971 0.94367 0.79178 1.00000
  H5 H 0.22939 0.24024 0.09199 1.00000
  H6 H 0.75976 0.77061 0.40801 1.00000
  H7 H 0.77061 0.75976 0.90801 1.00000
  H8 H 0.24024 0.22939 0.59199 1.00000
  H9 H 0.30160 0.52353 0.37252 1.00000
  H10 H 0.47647 0.69840 0.12748 1.00000
  H11 H 0.69840 0.47647 0.62748 1.00000
  H12 H 0.52353 0.30160 0.87252 1.00000
  Pd1 Pd 0.36518 0.12945 0.84597 1.00000
  Pd2 Pd 0.87055 0.63482 0.65403 1.00000
  Pd3 Pd 0.63482 0.87055 0.15403 1.00000
  Pd4 Pd 0.12945 0.36518 0.34597 1.00000
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