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NaNb(H3Pd)2

Alexandria ALEX

Alex-ID: agm007464336 · Space group: Cmcm (#63)

Basic Information

Formula
NaNb(H3Pd)2
Alex-ID
agm007464336
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
182.83
ų
Cell a
6.1933
Å
Cell b
6.1933
Å
Cell c
4.7722
Å
α angle
89.95
°
β angle
89.95
°
γ angle
92.82
°

Composition

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

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
-0.1882
eV/atom
Corrected total energy
-86.1896
eV
Raw total energy
-86.1896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
3.4643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

NaH3Pd NbH2 HPd

Computed at

2024-02-08 09:31:46

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: agm007464336).

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 agm007464336
data_agm007464336
_cell_length_a     6.19335
_cell_length_b     6.19335
_cell_length_c     4.77219
_cell_angle_alpha  89.94545
_cell_angle_beta   89.94545
_cell_angle_gamma  92.81871
_cell_volume       182.82820
_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
  Na1 Na 0.40966 0.59034 0.75000 1.00000
  Na2 Na 0.59034 0.40966 0.25000 1.00000
  Nb1 Nb 0.89899 0.10101 0.75000 1.00000
  Nb2 Nb 0.10101 0.89899 0.25000 1.00000
  H1 H 0.62350 0.13166 0.53495 1.00000
  H2 H 0.86834 0.37650 0.96505 1.00000
  H3 H 0.37650 0.86834 0.46505 1.00000
  H4 H 0.13166 0.62350 0.03495 1.00000
  H5 H 0.16284 0.16307 0.49967 1.00000
  H6 H 0.83693 0.83716 0.00033 1.00000
  H7 H 0.83716 0.83693 0.50033 1.00000
  H8 H 0.16307 0.16284 0.99967 1.00000
  H9 H 0.62306 0.13286 0.96430 1.00000
  H10 H 0.86714 0.37694 0.53570 1.00000
  H11 H 0.37694 0.86714 0.03570 1.00000
  H12 H 0.13286 0.62306 0.46430 1.00000
  Pd1 Pd 0.08722 0.38915 0.24991 1.00000
  Pd2 Pd 0.61085 0.91278 0.25009 1.00000
  Pd3 Pd 0.91278 0.61085 0.75009 1.00000
  Pd4 Pd 0.38915 0.08722 0.74991 1.00000
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