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Zr4PdS

Alexandria ALEX

Alex-ID: agm003753181 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr4PdS
Alex-ID
agm003753181
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
266.73
ų
Cell a
5.5656
Å
Cell b
7.2750
Å
Cell c
7.7461
Å
α angle
121.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4PdS
Zr
8.00 · 66.7%
Pd
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3293
eV/atom
Formation energy
-0.5746
eV/atom
Corrected total energy
-93.9212
eV
Raw total energy
-92.5943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
12.7236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_714_spg14

Decomposition

Zr2S Zr2Pd

Computed at

2022-04-19 05:37:05.135440

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: agm003753181).

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 agm003753181
data_agm003753181
_cell_length_a     5.56564
_cell_length_b     7.27497
_cell_length_c     7.74606
_cell_angle_alpha  121.74147
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.72671
_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 0.23780 0.83345 0.15718 1.00000
  Zr2 Zr 0.26220 0.33345 0.15718 1.00000
  Zr3 Zr 0.80035 0.66010 0.29139 1.00000
  Zr4 Zr 0.30035 0.83990 0.70861 1.00000
  Zr5 Zr 0.69965 0.16010 0.29139 1.00000
  Zr6 Zr 0.19965 0.33990 0.70861 1.00000
  Zr7 Zr 0.73780 0.66655 0.84282 1.00000
  Zr8 Zr 0.76220 0.16655 0.84282 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
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