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ZrPdS2

Alexandria ALEX

Alex-ID: agm005707686 · Space group: P2_1/c (#14)

Basic Information

Formula
ZrPdS2
Alex-ID
agm005707686
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
311.98
ų
Cell a
6.9534
Å
Cell b
7.4301
Å
Cell c
6.8474
Å
α angle
90.00
°
β angle
61.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPdS2
Zr
4.00 · 25.0%
Pd
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-1.3705
eV/atom
Corrected total energy
-109.9108
eV
Raw total energy
-104.6031
eV

Electronic Structure

Indirect band gap
0.1064
eV
Direct band gap
0.2917
eV
DOS at Fermi level
0.9446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7586_spg14

Decomposition

Pd16S7 ZrPd8 ZrS2

Computed at

2023-07-13 15:22:10.624473

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: agm005707686).

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 agm005707686
data_agm005707686
_cell_length_a     6.95338
_cell_length_b     7.43006
_cell_length_c     6.84740
_cell_angle_alpha  90.00000
_cell_angle_beta   61.87217
_cell_angle_gamma  90.00000
_cell_volume       311.98368
_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
  Zr1 Zr 0.74777 0.91743 0.98090 1.00000
  Zr2 Zr 0.74777 0.58257 0.48090 1.00000
  Zr3 Zr 0.25223 0.08257 0.01910 1.00000
  Zr4 Zr 0.25223 0.41743 0.51910 1.00000
  Pd1 Pd 0.73173 0.30240 0.17721 1.00000
  Pd2 Pd 0.26827 0.80240 0.32279 1.00000
  Pd3 Pd 0.26827 0.69760 0.82279 1.00000
  Pd4 Pd 0.73173 0.19760 0.67721 1.00000
  S1 S 0.57190 0.59377 0.22071 1.00000
  S2 S 0.98277 0.82641 0.17217 1.00000
  S3 S 0.42810 0.09377 0.27929 1.00000
  S4 S 0.42810 0.40623 0.77929 1.00000
  S5 S 0.01723 0.17359 0.82783 1.00000
  S6 S 0.01723 0.32641 0.32783 1.00000
  S7 S 0.98277 0.67359 0.67217 1.00000
  S8 S 0.57190 0.90623 0.72071 1.00000
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