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NaSnH6Pd

Alexandria ALEX

Alex-ID: agm007116709 · Space group: P1 (#1)

Basic Information

Formula
NaSnH6Pd
Alex-ID
agm007116709
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.30
ų
Cell a
5.3173
Å
Cell b
4.5751
Å
Cell c
4.7144
Å
α angle
89.70
°
β angle
64.85
°
γ angle
95.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSnH6Pd
Na
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-29.9560
eV
Raw total energy
-29.9560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

Sn2Pd Na2H4Pd NaH7 SnPd

Computed at

2024-01-28 04:01:23.506205

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: agm007116709).

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 agm007116709
data_agm007116709
_cell_length_a     5.31726
_cell_length_b     4.57513
_cell_length_c     4.71443
_cell_angle_alpha  89.70045
_cell_angle_beta   64.84610
_cell_angle_gamma  95.02007
_cell_volume       103.29984
_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 0.69296 0.55343 0.77051 1.00000
  Sn1 Sn 0.09908 0.95542 0.06204 1.00000
  H1 H 0.42791 0.11779 0.65018 1.00000
  H2 H 0.22804 0.59690 0.24653 1.00000
  H3 H 0.61626 0.53492 0.31093 1.00000
  H4 H 0.43311 0.11962 0.15003 1.00000
  H5 H 0.21818 0.59343 0.74328 1.00000
  H6 H 0.98052 0.17765 0.60828 1.00000
  Pd1 Pd 0.30397 0.35065 0.45832 1.00000
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