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Zr2PdS

Alexandria ALEX

Alex-ID: agm002885136 · Space group: I-42d (#122)

Basic Information

Formula
Zr2PdS
Alex-ID
agm002885136
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
158.31
ų
Cell a
7.0515
Å
Cell b
7.0515
Å
Cell c
5.9160
Å
α angle
53.42
°
β angle
53.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2PdS
S
2.00 · 25.0%
Zr
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4631
eV/atom
Formation energy
-0.8353
eV/atom
Corrected total energy
-59.5153
eV
Raw total energy
-58.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrPd ZrS

Computed at

2016-11-07 13:02:00

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: agm002885136).

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 agm002885136
data_agm002885136
_cell_length_a     7.05148
_cell_length_b     7.05148
_cell_length_c     5.91597
_cell_angle_alpha  53.41815
_cell_angle_beta   53.41815
_cell_angle_gamma  90.00000
_cell_volume       158.31234
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.60188 0.12500 0.25000 1.00000
  Zr2 Zr 0.14812 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.39812 0.75000 1.00000
  Zr4 Zr 0.87500 0.85188 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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