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NaZr(H4Pd)2

Alexandria ALEX

Alex-ID: agm007569749 · Space group: P-1 (#2)

Basic Information

Formula
NaZr(H4Pd)2
Alex-ID
agm007569749
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.05
ų
Cell a
4.1253
Å
Cell b
4.7897
Å
Cell c
6.6709
Å
α angle
105.51
°
β angle
79.55
°
γ angle
113.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZr(H4Pd)2
Na
1.00 · 8.3%
Zr
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-0.1906
eV/atom
Corrected total energy
-48.4575
eV
Raw total energy
-48.4575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

ZrH3Pd Zr4H15 H4Pd NaH3Pd

Computed at

2025-05-27 08:17:48

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: agm007569749).

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 agm007569749
data_agm007569749
_cell_length_a     4.12526
_cell_length_b     4.78972
_cell_length_c     6.67089
_cell_angle_alpha  105.50957
_cell_angle_beta   79.55174
_cell_angle_gamma  113.51333
_cell_volume       116.04698
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  H1 H 0.98143 0.11612 0.64798 1.00000
  H2 H 0.50037 0.66865 0.20890 1.00000
  H3 H 0.01857 0.88388 0.35202 1.00000
  H4 H 0.49963 0.33135 0.79110 1.00000
  H5 H 0.95307 0.31551 0.35224 1.00000
  H6 H 0.04693 0.68449 0.64776 1.00000
  H7 H 0.47051 0.13258 0.21362 1.00000
  H8 H 0.52949 0.86742 0.78638 1.00000
  Pd1 Pd 0.73755 0.50413 0.28899 1.00000
  Pd2 Pd 0.26245 0.49587 0.71101 1.00000
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