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Bi2Pd3PtO8

Alexandria ALEX

Alex-ID: agm005240838 · Space group: P-1 (#2)

Basic Information

Formula
Bi2Pd3PtO8
Alex-ID
agm005240838
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.24
ų
Cell a
7.4577
Å
Cell b
5.8902
Å
Cell c
6.2662
Å
α angle
118.47
°
β angle
88.89
°
γ angle
119.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Pd3PtO8
Bi
2.00 · 14.3%
Pd
3.00 · 21.4%
Pt
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
-0.9255
eV/atom
Corrected total energy
-82.0514
eV
Raw total energy
-76.4331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.0107
Total magnetisation
0.4910
μB

Additional Information

Prototype ID

AB2C3D8_216_spg2

Decomposition

Bi(PdO2)2 Pd2Pt3 PdO Bi2Pt2O7

Computed at

2023-05-06 21:27:04.944640

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: agm005240838).

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 agm005240838
data_agm005240838
_cell_length_a     7.45772
_cell_length_b     5.89017
_cell_length_c     6.26615
_cell_angle_alpha  118.46900
_cell_angle_beta   88.89031
_cell_angle_gamma  119.07666
_cell_volume       203.24041
_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 0.16807 0.74215 0.37987 1.00000
  Bi2 Bi 0.83193 0.25785 0.62013 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  O1 O 0.20210 0.39309 0.99790 1.00000
  O2 O 0.79790 0.60691 0.00210 1.00000
  O3 O 0.73330 0.93069 0.83648 1.00000
  O4 O 0.26670 0.06931 0.16352 1.00000
  O5 O 0.01189 0.29021 0.33759 1.00000
  O6 O 0.98811 0.70979 0.66241 1.00000
  O7 O 0.42909 0.82824 0.61816 1.00000
  O8 O 0.57091 0.17176 0.38184 1.00000
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