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Bi(PdO2)2

Alexandria ALEX

Alex-ID: agm005252513 · Space group: P-1 (#2)

Basic Information

Formula
Bi(PdO2)2
Alex-ID
agm005252513
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.95
ų
Cell a
6.6251
Å
Cell b
7.5777
Å
Cell c
5.8009
Å
α angle
101.64
°
β angle
117.68
°
γ angle
115.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(PdO2)2
Bi
2.00 · 14.3%
Pd
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4761
eV/atom
Formation energy
-0.6801
eV/atom
Corrected total energy
-77.7202
eV
Raw total energy
-72.1019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0785
eV
DOS at Fermi level
3.7776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1815_spg2

Decomposition

Bi(PdO2)2

Computed at

2023-05-06 21:56:32.969547

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: agm005252513).

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 agm005252513
data_agm005252513
_cell_length_a     6.62514
_cell_length_b     7.57771
_cell_length_c     5.80090
_cell_angle_alpha  101.64291
_cell_angle_beta   117.68429
_cell_angle_gamma  114.99565
_cell_volume       202.94722
_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
  Bi1 Bi 0.11654 0.71673 0.34111 1.00000
  Bi2 Bi 0.88346 0.28327 0.65889 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  O1 O 0.84594 0.82781 0.18485 1.00000
  O2 O 0.15406 0.17219 0.81515 1.00000
  O3 O 0.87233 0.18746 0.07269 1.00000
  O4 O 0.12767 0.81254 0.92731 1.00000
  O5 O 0.10431 0.38563 0.40437 1.00000
  O6 O 0.89569 0.61437 0.59563 1.00000
  O7 O 0.66442 0.41196 0.82044 1.00000
  O8 O 0.33558 0.58804 0.17956 1.00000
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