Navigation

HEAS Data Platform · Materials Science Database

Nb2PdS3

Alexandria ALEX

Alex-ID: agm003418356 · Space group: C2/c (#15)

Basic Information

Formula
Nb2PdS3
Alex-ID
agm003418356
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
199.47
ų
Cell a
5.1805
Å
Cell b
6.6160
Å
Cell c
6.5841
Å
α angle
104.64
°
β angle
113.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2PdS3
Nb
4.00 · 33.3%
Pd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2409
eV/atom
Formation energy
-1.0579
eV/atom
Corrected total energy
-88.1246
eV
Raw total energy
-84.1438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0611
eV
DOS at Fermi level
7.2351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_881_spg15

Decomposition

NbPd5 Nb3S5

Computed at

2022-02-14 23:29:19.660696

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: agm003418356).

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 agm003418356
data_agm003418356
_cell_length_a     5.18047
_cell_length_b     6.61596
_cell_length_c     6.58410
_cell_angle_alpha  104.64327
_cell_angle_beta   113.16671
_cell_angle_gamma  90.00000
_cell_volume       199.46855
_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
  Nb1 Nb 0.63191 0.56469 0.26474 1.00000
  Nb2 Nb 0.63283 0.06469 0.26474 1.00000
  Nb3 Nb 0.36717 0.93531 0.73526 1.00000
  Nb4 Nb 0.36809 0.43531 0.73526 1.00000
  Pd1 Pd 0.81386 0.75000 0.00000 1.00000
  Pd2 Pd 0.18614 0.25000 1.00000 1.00000
  S1 S 0.71956 0.25000 0.00000 1.00000
  S2 S 0.28044 0.75000 1.00000 1.00000
  S3 S 0.20154 0.10284 0.40485 1.00000
  S4 S 0.79669 0.39716 0.59515 1.00000
  S5 S 0.20331 0.60284 0.40485 1.00000
  S6 S 0.79846 0.89716 0.59515 1.00000
Get direct link