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Na2Zn3Pd

Alexandria ALEX

Alex-ID: agm005684530 · Space group: R-3m (#166)

Basic Information

Formula
Na2Zn3Pd
Alex-ID
agm005684530
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.89
ų
Cell a
5.4791
Å
Cell b
5.4791
Å
Cell c
5.3286
Å
α angle
89.38
°
β angle
121.07
°
γ angle
120.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zn3Pd
Na
2.00 · 33.3%
Zn
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-12.8932
eV
Raw total energy
-12.8932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
2.9048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Zn3Pd Na

Computed at

2023-08-22 20:55:02.296117

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: agm005684530).

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 agm005684530
data_agm005684530
_cell_length_a     5.47910
_cell_length_b     5.47910
_cell_length_c     5.32856
_cell_angle_alpha  89.37811
_cell_angle_beta   121.07123
_cell_angle_gamma  120.57277
_cell_volume       110.88697
_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 0.74633 0.37274 0.11906 1.00000
  Na2 Na 0.25367 0.62726 0.88094 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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