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AcPd2PtO8

Alexandria ALEX

Alex-ID: agm004886601 · Space group: I-4m2 (#119)

Basic Information

Formula
AcPd2PtO8
Alex-ID
agm004886601
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
176.78
ų
Cell a
6.1245
Å
Cell b
6.1245
Å
Cell c
6.1245
Å
α angle
108.84
°
β angle
108.84
°
γ angle
110.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPd2PtO8
Ac
1.00 · 8.3%
Pd
2.00 · 16.7%
Pt
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5852
eV/atom
Formation energy
-0.9408
eV/atom
Corrected total energy
-71.5369
eV
Raw total energy
-65.9186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6497
Total magnetisation
1.2379
μB

Additional Information

Prototype ID

ABC2D8_291_spg119

Decomposition

Ac4Pd6O19 PdO2 PtO4 Ac4Pt6O19

Computed at

2023-01-05 18:04:21.912707

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: agm004886601).

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 agm004886601
data_agm004886601
_cell_length_a     6.12447
_cell_length_b     6.12447
_cell_length_c     6.12447
_cell_angle_alpha  108.84389
_cell_angle_beta   108.84389
_cell_angle_gamma  110.73331
_cell_volume       176.77705
_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
  Ac1 Ac 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.34560 0.05167 0.29393 1.00000
  O2 O 0.27591 0.43308 0.15718 1.00000
  O3 O 0.27591 0.11873 0.84282 1.00000
  O4 O 0.75774 0.05167 0.70607 1.00000
  O5 O 0.88127 0.72409 0.15718 1.00000
  O6 O 0.94833 0.24226 0.29393 1.00000
  O7 O 0.94833 0.65440 0.70607 1.00000
  O8 O 0.56692 0.72409 0.84282 1.00000
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