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AcPdAuO5

Alexandria ALEX

Alex-ID: agm005065635 · Space group: C2/c (#15)

Basic Information

Formula
AcPdAuO5
Alex-ID
agm005065635
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.89
ų
Cell a
6.5833
Å
Cell b
6.5833
Å
Cell c
7.1697
Å
α angle
115.90
°
β angle
115.90
°
γ angle
103.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPdAuO5
Ac
2.00 · 12.5%
Pd
2.00 · 12.5%
Au
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-1.6717
eV/atom
Corrected total energy
-101.4868
eV
Raw total energy
-94.4639
eV

Electronic Structure

Indirect band gap
0.6269
eV
Direct band gap
0.6529
eV
DOS at Fermi level
-0.3133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_264_spg15

Decomposition

PdO2 AcAuO3

Computed at

2022-07-13 03:24:49.765597

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: agm005065635).

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 agm005065635
data_agm005065635
_cell_length_a     6.58326
_cell_length_b     6.58326
_cell_length_c     7.16969
_cell_angle_alpha  115.89783
_cell_angle_beta   115.89783
_cell_angle_gamma  103.26496
_cell_volume       214.89222
_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 0.36145 0.63855 0.25000 1.00000
  Ac2 Ac 0.63855 0.36145 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.70262 0.29738 0.25000 1.00000
  Au2 Au 0.29738 0.70262 0.75000 1.00000
  O1 O 0.09306 0.90694 0.25000 1.00000
  O2 O 0.90694 0.09306 0.75000 1.00000
  O3 O 0.97033 0.32000 0.17863 1.00000
  O4 O 0.02967 0.68000 0.82137 1.00000
  O5 O 0.68000 0.02967 0.32137 1.00000
  O6 O 0.32000 0.97033 0.67863 1.00000
  O7 O 0.71995 0.59696 0.22200 1.00000
  O8 O 0.28005 0.40304 0.77800 1.00000
  O9 O 0.40304 0.28005 0.27800 1.00000
  O10 O 0.59696 0.71995 0.72200 1.00000
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