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NaIn5Pd6

Alexandria ALEX

Alex-ID: agm003677576 · Space group: Cmmm (#65)

Basic Information

Formula
NaIn5Pd6
Alex-ID
agm003677576
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.67
ų
Cell a
8.0710
Å
Cell b
4.6787
Å
Cell c
7.4139
Å
α angle
71.61
°
β angle
79.38
°
γ angle
54.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn5Pd6
Na
1.00 · 8.3%
In
5.00 · 41.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.4589
eV/atom
Corrected total energy
-51.8314
eV
Raw total energy
-51.8314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
4.5365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

InPd Na(InPd)2 In3Pd5

Computed at

2022-04-09 23:50:05.870761

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: agm003677576).

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 agm003677576
data_agm003677576
_cell_length_a     8.07103
_cell_length_b     4.67868
_cell_length_c     7.41386
_cell_angle_alpha  71.60682
_cell_angle_beta   79.38304
_cell_angle_gamma  54.27452
_cell_volume       215.66769
_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
  In1 In 0.50000 0.16480 0.67039 1.00000
  In2 In 1.00000 0.34078 0.31844 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.65922 0.68156 1.00000
  In5 In 0.50000 0.83520 0.32961 1.00000
  Pd1 Pd 0.74674 0.07934 0.34822 1.00000
  Pd2 Pd 0.25326 0.57244 0.34822 1.00000
  Pd3 Pd 0.26486 0.23626 0.00000 1.00000
  Pd4 Pd 0.73514 0.76374 1.00000 1.00000
  Pd5 Pd 0.74674 0.42756 0.65178 1.00000
  Pd6 Pd 0.25326 0.92066 0.65178 1.00000
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