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Ac4Pd6O19

Alexandria ALEX

Alex-ID: agm005713541 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Ac4Pd6O19
Alex-ID
agm005713541
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
392.00
ų
Cell a
7.9855
Å
Cell b
7.9855
Å
Cell c
7.9855
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pd6O19
Ac
4.00 · 13.8%
Pd
6.00 · 20.7%
O
19.00 · 65.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9386
eV/atom
Corrected total energy
-198.0168
eV
Raw total energy
-184.6733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.9300
Total magnetisation
0.0075
μB

Additional Information

Prototype ID

A4B6C19_9_spg197

Decomposition

Ac4Pd6O19

Computed at

2023-07-03 14:00:01.042301

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: agm005713541).

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 agm005713541
data_agm005713541
_cell_length_a     7.98554
_cell_length_b     7.98554
_cell_length_c     7.98554
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       392.00411
_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 1.00000 0.00000 0.67311 1.00000
  Ac2 Ac 0.00000 0.67311 0.00000 1.00000
  Ac3 Ac 0.32689 0.32689 0.32689 1.00000
  Ac4 Ac 0.67311 1.00000 1.00000 1.00000
  Pd1 Pd 0.34138 0.50000 0.84138 1.00000
  Pd2 Pd 0.65862 0.50000 0.15862 1.00000
  Pd3 Pd 0.15862 0.65862 0.50000 1.00000
  Pd4 Pd 0.84138 0.34138 0.50000 1.00000
  Pd5 Pd 0.50000 0.84138 0.34138 1.00000
  Pd6 Pd 0.50000 0.15862 0.65862 1.00000
  O1 O 0.65417 0.00000 0.65417 1.00000
  O2 O 0.34583 1.00000 0.34583 1.00000
  O3 O 0.34583 0.34583 0.00000 1.00000
  O4 O 0.65417 0.65417 1.00000 1.00000
  O5 O 0.00000 0.65417 0.65417 1.00000
  O6 O 1.00000 0.34583 0.34583 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.29108 0.25015 0.61389 1.00000
  O9 O 0.70892 0.32281 0.95908 1.00000
  O10 O 0.63626 0.67719 0.38611 1.00000
  O11 O 0.95908 0.70892 0.32281 1.00000
  O12 O 0.36374 0.74985 0.04092 1.00000
  O13 O 0.61389 0.29108 0.25015 1.00000
  O14 O 0.04092 0.36374 0.74985 1.00000
  O15 O 0.38611 0.63626 0.67719 1.00000
  O16 O 0.74985 0.04092 0.36374 1.00000
  O17 O 0.32281 0.95908 0.70892 1.00000
  O18 O 0.25015 0.61389 0.29108 1.00000
  O19 O 0.67719 0.38611 0.63626 1.00000
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