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Zr8PdO4

Alexandria ALEX

Alex-ID: agm097792844 · Space group: Pm (#6)

Basic Information

Formula
Zr8PdO4
Alex-ID
agm097792844
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
215.72
ų
Cell a
3.2785
Å
Cell b
8.9231
Å
Cell c
8.7635
Å
α angle
122.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8PdO4
Zr
8.00 · 61.5%
Pd
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-1.8571
eV/atom
Corrected total energy
-117.5532
eV
Raw total energy
-114.7440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
8.7164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1739_spg8

Decomposition

Zr5O2 Zr3PdO ZrO2

Computed at

2025-06-17 20:57:46

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: agm097792844).

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 agm097792844
data_agm097792844
_cell_length_a     3.27848
_cell_length_b     8.92306
_cell_length_c     8.76349
_cell_angle_alpha  122.70603
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99768
_cell_volume       215.72145
_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 0.19232 0.10698 0.40279 1.00000
  Zr2 Zr 0.69243 0.09007 0.72965 1.00000
  Zr3 Zr 0.69217 0.76648 0.31888 1.00000
  Zr4 Zr 0.19230 0.43027 0.01999 1.00000
  Zr5 Zr 0.69234 0.36123 0.29700 1.00000
  Zr6 Zr 0.69231 0.45685 0.70894 1.00000
  Zr7 Zr 0.69232 0.85441 0.01812 1.00000
  Zr8 Zr 0.19229 0.72148 0.61828 1.00000
  Pd1 Pd 0.19239 0.10184 0.01036 1.00000
  O1 O 0.19228 0.66315 0.82425 1.00000
  O2 O 0.19234 0.27351 0.70971 1.00000
  O3 O 0.69227 0.60255 0.02057 1.00000
  O4 O 0.19224 0.57118 0.32147 1.00000
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