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Na2PdW6S2(NO3)2

Alexandria ALEX

Alex-ID: agm005257628 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2PdW6S2(NO3)2
Alex-ID
agm005257628
Elements
6
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.32
ų
Cell a
5.8688
Å
Cell b
6.9770
Å
Cell c
8.7029
Å
α angle
103.95
°
β angle
89.39
°
γ angle
99.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PdW6S2(NO3)2
Na
2.00 · 10.5%
Pd
1.00 · 5.3%
W
6.00 · 31.6%
S
2.00 · 10.5%
N
2.00 · 10.5%
O
6.00 · 31.6%

Energy & Stability

Energy above hull
1.3585
eV/atom
Formation energy
-0.1168
eV/atom
Corrected total energy
-141.6776
eV
Raw total energy
-110.0309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
1.4659
Total magnetisation
2.1335
μB

Additional Information

Prototype ID

AB2C2D2E6F6_0_spg2

Decomposition

NaWO3 WN Pd8W WS2 W

Computed at

2023-05-08 01:21:50.047198

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: agm005257628).

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 agm005257628
data_agm005257628
_cell_length_a     5.86877
_cell_length_b     6.97704
_cell_length_c     8.70293
_cell_angle_alpha  103.95310
_cell_angle_beta   89.39019
_cell_angle_gamma  99.12952
_cell_volume       341.31762
_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 0.31259 0.29774 0.33392 1.00000
  Na2 Na 0.68741 0.70226 0.66608 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  W1 W 0.81696 0.49963 0.14942 1.00000
  W2 W 0.18304 0.50037 0.85058 1.00000
  W3 W 0.94024 0.17262 0.94356 1.00000
  W4 W 0.05976 0.82738 0.05644 1.00000
  W5 W 0.54200 0.71953 0.05011 1.00000
  W6 W 0.45800 0.28047 0.94989 1.00000
  S1 S 0.22481 0.76522 0.40146 1.00000
  S2 S 0.77519 0.23478 0.59854 1.00000
  N1 N 0.77371 0.88031 0.94904 1.00000
  N2 N 0.22629 0.11969 0.05096 1.00000
  O1 O 0.32928 0.83124 0.24239 1.00000
  O2 O 0.67072 0.16876 0.75761 1.00000
  O3 O 0.42341 0.73089 0.48741 1.00000
  O4 O 0.57659 0.26911 0.51259 1.00000
  O5 O 0.08136 0.55339 0.33629 1.00000
  O6 O 0.91864 0.44661 0.66371 1.00000
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