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Na(As2Pd3)2

Alexandria ALEX

Alex-ID: agm003662296 · Space group: I-42m (#121)

Basic Information

Formula
Na(As2Pd3)2
Alex-ID
agm003662296
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
205.57
ų
Cell a
6.5825
Å
Cell b
6.5825
Å
Cell c
6.5825
Å
α angle
92.33
°
β angle
118.66
°
γ angle
118.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(As2Pd3)2
Na
1.00 · 9.1%
As
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-0.3308
eV/atom
Corrected total energy
-54.7133
eV
Raw total energy
-54.7133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Na(AsPd)2 As2Pd Na2As7Pd12

Computed at

2022-04-08 11:50:40.708094

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: agm003662296).

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 agm003662296
data_agm003662296
_cell_length_a     6.58249
_cell_length_b     6.58249
_cell_length_c     6.58249
_cell_angle_alpha  92.33326
_cell_angle_beta   118.66216
_cell_angle_gamma  118.66216
_cell_volume       205.57021
_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
  As1 As 0.00000 0.13805 0.57595 1.00000
  As2 As 0.56209 0.42405 0.42405 1.00000
  As3 As 0.00000 0.57595 0.13805 1.00000
  As4 As 0.43791 0.86195 0.86195 1.00000
  Pd1 Pd 0.00000 0.77703 0.47405 1.00000
  Pd2 Pd 0.00000 0.47405 0.77703 1.00000
  Pd3 Pd 0.69702 0.22297 0.22297 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.30298 0.52595 0.52595 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
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