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NaAl2Pd3

Alexandria ALEX

Alex-ID: agm005679700 · Space group: P6/mmm (#191)

Basic Information

Formula
NaAl2Pd3
Alex-ID
agm005679700
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
111.10
ų
Cell a
3.8878
Å
Cell b
5.7443
Å
Cell c
5.7443
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl2Pd3
Na
1.00 · 16.7%
Al
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-0.5724
eV/atom
Corrected total energy
-27.8229
eV
Raw total energy
-27.8229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_321_spg183

Decomposition

AlPd2 AlPd Na

Computed at

2023-08-22 22:09:44.548653

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: agm005679700).

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 agm005679700
data_agm005679700
_cell_length_a     3.88782
_cell_length_b     5.74428
_cell_length_c     5.74428
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.09833
_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
  Al1 Al 0.50000 0.33333 0.66667 1.00000
  Al2 Al 0.50000 0.66667 0.33333 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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