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Na(Pd3Se)4

Alexandria ALEX

Alex-ID: agm099516615 · Space group: P1 (#1)

Basic Information

Formula
Na(Pd3Se)4
Alex-ID
agm099516615
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.90
ų
Cell a
5.4353
Å
Cell b
7.6143
Å
Cell c
7.2609
Å
α angle
93.31
°
β angle
81.83
°
γ angle
89.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Pd3Se)4
Na
1.00 · 5.9%
Pd
12.00 · 70.6%
Se
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.1611
eV/atom
Corrected total energy
-80.3350
eV
Raw total energy
-80.3350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_617_spg1

Decomposition

Pd4Se Pd3Se2 Na2PdSe2

Computed at

2025-04-17 10:12:56

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: agm099516615).

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 agm099516615
data_agm099516615
_cell_length_a     5.43528
_cell_length_b     7.61431
_cell_length_c     7.26085
_cell_angle_alpha  93.30590
_cell_angle_beta   81.82832
_cell_angle_gamma  89.39299
_cell_volume       296.89719
_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 0.13828 0.34262 0.49763 1.00000
  Pd1 Pd 0.52020 0.98598 0.88185 1.00000
  Pd2 Pd 0.33772 0.02855 0.26287 1.00000
  Pd3 Pd 0.45807 0.62139 0.87849 1.00000
  Pd4 Pd 0.60017 0.41329 0.24604 1.00000
  Pd5 Pd 0.85178 0.09776 0.14841 1.00000
  Pd6 Pd 0.62209 0.15669 0.53405 1.00000
  Pd7 Pd 0.69808 0.75541 0.16223 1.00000
  Pd8 Pd 0.44883 0.79703 0.53724 1.00000
  Pd9 Pd 0.76515 0.30788 0.86667 1.00000
  Pd10 Pd 0.25298 0.30529 0.02708 1.00000
  Pd11 Pd 0.93377 0.75735 0.70052 1.00000
  Pd12 Pd 0.19604 0.65785 0.24744 1.00000
  Se1 Se 0.09070 0.05304 0.82808 1.00000
  Se2 Se 0.93124 0.91089 0.40263 1.00000
  Se3 Se 0.00875 0.56713 0.96168 1.00000
  Se4 Se 0.64616 0.49185 0.56708 1.00000
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