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Na2InPd3

Alexandria ALEX

Alex-ID: agm015965780 · Space group: Imma (#74)

Basic Information

Formula
Na2InPd3
Alex-ID
agm015965780
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
233.51
ų
Cell a
8.5105
Å
Cell b
8.5105
Å
Cell c
8.5105
Å
α angle
142.44
°
β angle
141.25
°
γ angle
55.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2InPd3
Na
4.00 · 33.3%
In
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.2368
eV/atom
Corrected total energy
-44.8142
eV
Raw total energy
-44.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1984_spg15

Decomposition

Na2InPd3

Computed at

2025-04-14 03:57:46

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: agm015965780).

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 agm015965780
data_agm015965780
_cell_length_a     8.51050
_cell_length_b     8.51050
_cell_length_c     8.51050
_cell_angle_alpha  142.43687
_cell_angle_beta   141.25211
_cell_angle_gamma  55.06899
_cell_volume       233.51179
_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 0.93531 0.19531 0.26000 1.00000
  Na2 Na 0.43531 0.17532 0.74000 1.00000
  Na3 Na 0.56469 0.82468 0.26000 1.00000
  Na4 Na 0.06469 0.80469 0.74000 1.00000
  In1 In 0.25000 0.27061 0.02061 1.00000
  In2 In 0.75000 0.72939 0.97939 1.00000
  Pd1 Pd 0.75000 0.21666 0.46666 1.00000
  Pd2 Pd 0.25000 0.78334 0.53334 1.00000
  Pd3 Pd 0.63504 0.63504 0.50000 1.00000
  Pd4 Pd 0.86496 0.36496 0.00000 1.00000
  Pd5 Pd 0.13504 0.63504 0.00000 1.00000
  Pd6 Pd 0.36496 0.36496 0.50000 1.00000
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