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ZrBiPdO6

Alexandria ALEX

Alex-ID: agm005102122 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
ZrBiPdO6
Alex-ID
agm005102122
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
241.49
ų
Cell a
4.9311
Å
Cell b
4.9311
Å
Cell c
9.9314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBiPdO6
Zr
2.00 · 11.1%
Bi
2.00 · 11.1%
Pd
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-1.9296
eV/atom
Corrected total energy
-129.4751
eV
Raw total energy
-121.0476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Bi3Pd3O11 BiO4 PdO4 ZrO2

Computed at

2022-08-10 00:18:21.690525

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: agm005102122).

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 agm005102122
data_agm005102122
_cell_length_a     4.93111
_cell_length_b     4.93111
_cell_length_c     9.93139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.48987
_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 0.50000 0.50000 0.49759 1.00000
  Zr2 Zr 0.00000 0.00000 0.99759 1.00000
  Bi1 Bi 0.50000 0.50000 0.16718 1.00000
  Bi2 Bi 0.00000 0.00000 0.66718 1.00000
  Pd1 Pd 0.50000 0.50000 0.83437 1.00000
  Pd2 Pd 0.00000 0.00000 0.33437 1.00000
  O1 O 0.19373 0.80627 0.48820 1.00000
  O2 O 0.80627 0.19373 0.48820 1.00000
  O3 O 0.30627 0.30627 0.98820 1.00000
  O4 O 0.69373 0.69373 0.98820 1.00000
  O5 O 0.17926 0.82074 0.17047 1.00000
  O6 O 0.82074 0.17926 0.17047 1.00000
  O7 O 0.32074 0.32074 0.67047 1.00000
  O8 O 0.67926 0.67926 0.67047 1.00000
  O9 O 0.79198 0.20802 0.84176 1.00000
  O10 O 0.20802 0.79198 0.84176 1.00000
  O11 O 0.70802 0.70802 0.34176 1.00000
  O12 O 0.29198 0.29198 0.34176 1.00000
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