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Ni3Pd3S8

Alexandria ALEX

Alex-ID: agm005696988 · Space group: R-3m (#166)

Basic Information

Formula
Ni3Pd3S8
Alex-ID
agm005696988
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.69
ų
Cell a
6.9755
Å
Cell b
6.9755
Å
Cell c
6.9755
Å
α angle
59.21
°
β angle
59.21
°
γ angle
59.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Pd3S8
Ni
3.00 · 21.4%
Pd
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.6728
eV/atom
Corrected total energy
-75.3683
eV
Raw total energy
-70.0607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2224
eV
DOS at Fermi level
5.6965
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Ni3S4 PdS PdS2

Computed at

2023-06-29 11:15:38.058273

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: agm005696988).

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 agm005696988
data_agm005696988
_cell_length_a     6.97550
_cell_length_b     6.97550
_cell_length_c     6.97550
_cell_angle_alpha  59.21239
_cell_angle_beta   59.21238
_cell_angle_gamma  59.21239
_cell_volume       235.69375
_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
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.37318 0.37318 0.37318 1.00000
  Pd2 Pd 0.62682 0.62682 0.62682 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.76430 0.76430 0.76430 1.00000
  S2 S 0.21005 0.75635 0.75635 1.00000
  S3 S 0.75635 0.21005 0.75635 1.00000
  S4 S 0.75635 0.75635 0.21005 1.00000
  S5 S 0.23570 0.23570 0.23570 1.00000
  S6 S 0.78995 0.24365 0.24365 1.00000
  S7 S 0.24365 0.78995 0.24365 1.00000
  S8 S 0.24365 0.24365 0.78995 1.00000
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