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Na(SbPd2)6

Alexandria ALEX

Alex-ID: agm003686121 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na(SbPd2)6
Alex-ID
agm003686121
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
382.67
ų
Cell a
7.5942
Å
Cell b
7.5942
Å
Cell c
7.5942
Å
α angle
105.03
°
β angle
105.03
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(SbPd2)6
Na
1.00 · 5.3%
Sb
6.00 · 31.6%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-0.3072
eV/atom
Corrected total energy
-94.2042
eV
Raw total energy
-94.2042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Sb3Pd8 Na6Sb7Pd16 Sb8Pd11

Computed at

2022-04-13 01:51:11.874977

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: agm003686121).

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 agm003686121
data_agm003686121
_cell_length_a     7.59417
_cell_length_b     7.59417
_cell_length_c     7.59417
_cell_angle_alpha  105.02862
_cell_angle_beta   105.02862
_cell_angle_gamma  105.02862
_cell_volume       382.66839
_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
  Sb1 Sb 0.68878 0.26475 0.26475 1.00000
  Sb2 Sb 0.26475 0.26475 0.68878 1.00000
  Sb3 Sb 0.26475 0.68878 0.26475 1.00000
  Sb4 Sb 0.73525 0.73525 0.31122 1.00000
  Sb5 Sb 0.31122 0.73525 0.73525 1.00000
  Sb6 Sb 0.73525 0.31122 0.73525 1.00000
  Pd1 Pd 0.88140 0.11860 0.50000 1.00000
  Pd2 Pd 0.86101 0.60174 0.60174 1.00000
  Pd3 Pd 0.60174 0.60174 0.86101 1.00000
  Pd4 Pd 0.39826 0.13899 0.39826 1.00000
  Pd5 Pd 0.39826 0.39826 0.13899 1.00000
  Pd6 Pd 0.13899 0.39826 0.39826 1.00000
  Pd7 Pd 0.11860 0.50000 0.88140 1.00000
  Pd8 Pd 0.50000 0.88140 0.11860 1.00000
  Pd9 Pd 0.11860 0.88140 0.50000 1.00000
  Pd10 Pd 0.88140 0.50000 0.11860 1.00000
  Pd11 Pd 0.50000 0.11860 0.88140 1.00000
  Pd12 Pd 0.60174 0.86101 0.60174 1.00000
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