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NaPdS4

Alexandria ALEX

Alex-ID: agm070140465 · Space group: C2/m (#12)

Basic Information

Formula
NaPdS4
Alex-ID
agm070140465
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.04
ų
Cell a
5.0018
Å
Cell b
5.0229
Å
Cell c
8.3154
Å
α angle
111.25
°
β angle
91.43
°
γ angle
132.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPdS4
Na
1.00 · 16.7%
Pd
1.00 · 16.7%
S
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.8430
eV/atom
Corrected total energy
-28.0799
eV
Raw total energy
-25.4261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_704_spg12

Decomposition

NaS2 PdS2

Computed at

2025-04-15 02:12:03

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: agm070140465).

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 agm070140465
data_agm070140465
_cell_length_a     5.00182
_cell_length_b     5.02291
_cell_length_c     8.31544
_cell_angle_alpha  111.25311
_cell_angle_beta   91.43303
_cell_angle_gamma  132.49000
_cell_volume       132.04362
_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 0.00005 0.00002 0.50000 1.00000
  Pd1 Pd 0.00002 0.00002 0.00000 1.00000
  S1 S 0.38739 0.10839 0.24470 1.00000
  S2 S 0.46826 0.19601 0.83264 1.00000
  S3 S 0.53172 0.80399 0.16735 1.00000
  S4 S 0.61256 0.89156 0.75531 1.00000
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