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Na5PH2Pd

Alexandria ALEX

Alex-ID: agm007137888 · Space group: P4/mmm (#123)

Basic Information

Formula
Na5PH2Pd
Alex-ID
agm007137888
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
175.15
ų
Cell a
4.7319
Å
Cell b
4.7319
Å
Cell c
7.8223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5PH2Pd
Na
5.00 · 55.6%
P
1.00 · 11.1%
H
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.2798
eV/atom
Corrected total energy
-26.1956
eV
Raw total energy
-26.1956
eV

Electronic Structure

Indirect band gap
0.0030
eV
Direct band gap
0.1057
eV
DOS at Fermi level
1.4798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_212_spg123

Decomposition

NaH Na6P2Pd Na2H2Pd

Computed at

2024-05-09 18:25:20.616700

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: agm007137888).

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 agm007137888
data_agm007137888
_cell_length_a     4.73188
_cell_length_b     4.73188
_cell_length_c     7.82233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.14701
_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 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.74974 1.00000
  Na3 Na 0.50000 0.00000 0.25026 1.00000
  Na4 Na 0.00000 0.50000 0.25026 1.00000
  Na5 Na 0.50000 0.00000 0.74974 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.21342 1.00000
  H2 H 0.00000 0.00000 0.78658 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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