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Cu3Ni8PdS16

Alexandria ALEX

Alex-ID: agm021122004 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Cu3Ni8PdS16
Alex-ID
agm021122004
Elements
4
Sites
28
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
444.62
ų
Cell a
6.7949
Å
Cell b
6.7949
Å
Cell c
9.6300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Ni8PdS16
Cu
3.00 · 10.7%
Ni
8.00 · 28.6%
Pd
1.00 · 3.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.6784
eV/atom
Corrected total energy
-148.9794
eV
Raw total energy
-138.3640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5561
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

Cu(NiS2)2 PdS2 Ni3S4 CuS

Computed at

2025-01-01 08:45:37

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: agm021122004).

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 agm021122004
data_agm021122004
_cell_length_a     6.79485
_cell_length_b     6.79485
_cell_length_c     9.63000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.61695
_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
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.24876 1.00000
  Cu3 Cu 0.00000 0.50000 0.75124 1.00000
  Ni1 Ni 0.50000 0.25055 0.87350 1.00000
  Ni2 Ni 0.00000 0.74891 0.37642 1.00000
  Ni3 Ni 0.50000 0.74945 0.87350 1.00000
  Ni4 Ni 0.00000 0.25109 0.37642 1.00000
  Ni5 Ni 0.74945 0.50000 0.12650 1.00000
  Ni6 Ni 0.25109 0.00000 0.62358 1.00000
  Ni7 Ni 0.74891 0.00000 0.62358 1.00000
  Ni8 Ni 0.25055 0.50000 0.12650 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.27952 0.14121 1.00000
  S2 S 0.50000 0.77314 0.63606 1.00000
  S3 S 0.00000 0.72048 0.14121 1.00000
  S4 S 0.50000 0.22686 0.63606 1.00000
  S5 S 0.72048 0.00000 0.85879 1.00000
  S6 S 0.22686 0.50000 0.36394 1.00000
  S7 S 0.27952 0.00000 0.85879 1.00000
  S8 S 0.77314 0.50000 0.36394 1.00000
  S9 S 0.50000 0.72750 0.11168 1.00000
  S10 S 0.00000 0.22576 0.61423 1.00000
  S11 S 0.50000 0.27250 0.11168 1.00000
  S12 S 0.00000 0.77424 0.61423 1.00000
  S13 S 0.77424 0.00000 0.38577 1.00000
  S14 S 0.27250 0.50000 0.88832 1.00000
  S15 S 0.22576 0.00000 0.38577 1.00000
  S16 S 0.72750 0.50000 0.88832 1.00000
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