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Zr8Pd6O

Alexandria ALEX

Alex-ID: agm072864151 · Space group: P-1 (#2)

Basic Information

Formula
Zr8Pd6O
Alex-ID
agm072864151
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.88
ų
Cell a
5.5153
Å
Cell b
6.8297
Å
Cell c
8.0959
Å
α angle
111.72
°
β angle
87.66
°
γ angle
97.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8Pd6O
Zr
8.00 · 53.3%
Pd
6.00 · 40.0%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.8413
eV/atom
Corrected total energy
-117.1204
eV
Raw total energy
-116.4181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
13.8006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_95_spg148

Decomposition

ZrPd Zr3PdO

Computed at

2024-10-07 01:50:40.405294

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: agm072864151).

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 agm072864151
data_agm072864151
_cell_length_a     5.51525
_cell_length_b     6.82967
_cell_length_c     8.09590
_cell_angle_alpha  111.72423
_cell_angle_beta   87.66110
_cell_angle_gamma  97.47192
_cell_volume       280.87785
_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 0.22586 0.93583 0.74736 1.00000
  Zr2 Zr 0.77414 0.06417 0.25264 1.00000
  Zr3 Zr 0.83337 0.27139 0.95339 1.00000
  Zr4 Zr 0.30411 0.27054 0.18097 1.00000
  Zr5 Zr 0.09360 0.40229 0.62534 1.00000
  Zr6 Zr 0.16663 0.72861 0.04661 1.00000
  Zr7 Zr 0.69589 0.72946 0.81903 1.00000
  Zr8 Zr 0.90640 0.59771 0.37466 1.00000
  Pd1 Pd 0.23824 0.99034 0.39808 1.00000
  Pd2 Pd 0.38145 0.35326 0.85851 1.00000
  Pd3 Pd 0.41087 0.65477 0.46187 1.00000
  Pd4 Pd 0.76176 0.00966 0.60192 1.00000
  Pd5 Pd 0.61855 0.64674 0.14149 1.00000
  Pd6 Pd 0.58913 0.34523 0.53813 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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