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V2PdS4

Alexandria ALEX

Alex-ID: agm003459014 · Space group: R3m (#160)

Basic Information

Formula
V2PdS4
Alex-ID
agm003459014
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
245.93
ų
Cell a
7.0790
Å
Cell b
6.9874
Å
Cell c
7.0804
Å
α angle
119.57
°
β angle
120.89
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2PdS4
V
4.00 · 28.6%
Pd
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-1.0925
eV/atom
Corrected total energy
-95.1749
eV
Raw total energy
-89.8672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
6.5206
Total magnetisation
4.3247
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

V2S3 PdS

Computed at

2022-02-20 02:05:03.286523

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: agm003459014).

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 agm003459014
data_agm003459014
_cell_length_a     7.07895
_cell_length_b     6.98740
_cell_length_c     7.08037
_cell_angle_alpha  119.56798
_cell_angle_beta   120.88997
_cell_angle_gamma  89.97902
_cell_volume       245.93237
_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
  V1 V 0.60550 0.39454 0.78927 1.00000
  V2 V 0.63905 0.89273 0.25357 1.00000
  V3 V 0.63917 0.36080 0.25361 1.00000
  V4 V 0.10734 0.36100 0.72165 1.00000
  Pd1 Pd 0.26078 0.73943 0.47878 1.00000
  Pd2 Pd 0.00768 0.99178 0.98373 1.00000
  S1 S 0.87501 0.12493 0.24997 1.00000
  S2 S 0.39397 0.60635 0.21265 1.00000
  S3 S 0.85276 0.58448 0.73175 1.00000
  S4 S 0.85299 0.14729 0.73181 1.00000
  S5 S 0.41526 0.14725 0.29434 1.00000
  S6 S 0.37192 0.14337 0.77140 1.00000
  S7 S 0.37194 0.62805 0.77136 1.00000
  S8 S 0.85662 0.62800 0.25611 1.00000
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