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NaPm(H4Pd)2

Alexandria ALEX

Alex-ID: agm007745009 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NaPm(H4Pd)2
Alex-ID
agm007745009
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
125.10
ų
Cell a
6.7313
Å
Cell b
6.7313
Å
Cell c
6.7313
Å
α angle
42.31
°
β angle
42.31
°
γ angle
42.31
°

Composition

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

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
-0.1961
eV/atom
Corrected total energy
-44.7260
eV
Raw total energy
-44.7260
eV

Electronic Structure

Indirect band gap
0.0177
eV
Direct band gap
0.4486
eV
DOS at Fermi level
0.7367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_186_spg1

Decomposition

NaH3Pd PmH4Pd H2

Computed at

2024-08-14 09:01:33.143534

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: agm007745009).

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 agm007745009
data_agm007745009
_cell_length_a     6.73129
_cell_length_b     6.73129
_cell_length_c     6.73129
_cell_angle_alpha  42.31130
_cell_angle_beta   42.31130
_cell_angle_gamma  42.31130
_cell_volume       125.09615
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  H1 H 0.15173 0.15173 0.15173 1.00000
  H2 H 0.94166 0.35124 0.54235 1.00000
  H3 H 0.84827 0.84827 0.84827 1.00000
  H4 H 0.35124 0.54235 0.94166 1.00000
  H5 H 0.64876 0.45765 0.05834 1.00000
  H6 H 0.54235 0.94166 0.35124 1.00000
  H7 H 0.45765 0.05834 0.64876 1.00000
  H8 H 0.05834 0.64876 0.45765 1.00000
  Pd1 Pd 0.33311 0.33311 0.33311 1.00000
  Pd2 Pd 0.66689 0.66689 0.66689 1.00000
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