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NaH6Pd2Se

Alexandria ALEX

Alex-ID: agm008091685 · Space group: P-1 (#2)

Basic Information

Formula
NaH6Pd2Se
Alex-ID
agm008091685
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.54
ų
Cell a
4.2889
Å
Cell b
6.4810
Å
Cell c
7.1271
Å
α angle
43.31
°
β angle
59.08
°
γ angle
67.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH6Pd2Se
Na
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.1000
eV/atom
Corrected total energy
-35.6341
eV
Raw total energy
-35.6341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_470_spg2

Decomposition

H4Pd Na2PdSe2

Computed at

2024-02-10 16:58:07

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: agm008091685).

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 agm008091685
data_agm008091685
_cell_length_a     4.28892
_cell_length_b     6.48102
_cell_length_c     7.12705
_cell_angle_alpha  43.30638
_cell_angle_beta   59.07633
_cell_angle_gamma  67.22428
_cell_volume       116.53737
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.28209 0.53726 0.86687 1.00000
  H2 H 0.51971 0.05861 0.15145 1.00000
  H3 H 0.92127 0.82701 0.54861 1.00000
  H4 H 0.71791 0.46274 0.13313 1.00000
  H5 H 0.48029 0.94139 0.84855 1.00000
  H6 H 0.07873 0.17299 0.45139 1.00000
  Pd1 Pd 0.08319 0.19058 0.19938 1.00000
  Pd2 Pd 0.91681 0.80942 0.80062 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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