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Na2PPdS4

Alexandria ALEX

Alex-ID: agm004766652 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Na2PPdS4
Alex-ID
agm004766652
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
380.09
ų
Cell a
6.4274
Å
Cell b
6.8845
Å
Cell c
10.2309
Å
α angle
81.57
°
β angle
71.69
°
γ angle
62.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PPdS4
Na
4.00 · 25.0%
P
2.00 · 12.5%
Pd
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2656
eV/atom
Formation energy
-0.7877
eV/atom
Corrected total energy
-72.1050
eV
Raw total energy
-66.7973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4461
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Na2PS3 PdS

Computed at

2022-07-17 06:36:56.786726

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: agm004766652).

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 agm004766652
data_agm004766652
_cell_length_a     6.42736
_cell_length_b     6.88445
_cell_length_c     10.23089
_cell_angle_alpha  81.56831
_cell_angle_beta   71.69256
_cell_angle_gamma  62.17303
_cell_volume       380.09083
_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 0.17539 0.00000 0.64922 1.00000
  Na2 Na 0.82461 1.00000 0.35078 1.00000
  Na3 Na 0.57461 0.50000 0.85078 1.00000
  Na4 Na 0.92539 0.50000 0.14922 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.35226 0.78501 0.09084 1.00000
  S2 S 0.22811 0.21499 0.90916 1.00000
  S3 S 0.86273 0.78501 0.90916 1.00000
  S4 S 0.55689 0.21499 0.09084 1.00000
  S5 S 0.39774 0.71499 0.40916 1.00000
  S6 S 0.52189 0.28501 0.59084 1.00000
  S7 S 0.88727 0.71499 0.59084 1.00000
  S8 S 0.19311 0.28501 0.40916 1.00000
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