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NaPd2Se3

Alexandria ALEX

Alex-ID: agm077848867 · Space group: R-3m (#166)

Basic Information

Formula
NaPd2Se3
Alex-ID
agm077848867
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
334.44
ų
Cell a
8.0894
Å
Cell b
8.0894
Å
Cell c
8.0894
Å
α angle
55.41
°
β angle
55.41
°
γ angle
55.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPd2Se3
Na
2.00 · 16.7%
Pd
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.5059
eV/atom
Corrected total energy
-50.4238
eV
Raw total energy
-50.4238
eV

Electronic Structure

Indirect band gap
0.2922
eV
Direct band gap
0.2922
eV
DOS at Fermi level
0.6109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_657_spg1

Decomposition

NaPd2Se3

Computed at

2025-01-09 18:12:47

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: agm077848867).

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 agm077848867
data_agm077848867
_cell_length_a     8.08936
_cell_length_b     8.08936
_cell_length_c     8.08936
_cell_angle_alpha  55.41417
_cell_angle_beta   55.41417
_cell_angle_gamma  55.41417
_cell_volume       334.43735
_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 0.16162 0.16162 0.16162 1.00000
  Na2 Na 0.83838 0.83838 0.83838 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.11263 0.59466 0.11263 1.00000
  Se2 Se 0.88737 0.40534 0.88737 1.00000
  Se3 Se 0.59466 0.11263 0.11263 1.00000
  Se4 Se 0.40534 0.88737 0.88737 1.00000
  Se5 Se 0.11263 0.11263 0.59466 1.00000
  Se6 Se 0.88737 0.88737 0.40534 1.00000
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