Navigation

HEAS Data Platform · Materials Science Database

AcCu3(PdO3)4

Alexandria ALEX

Alex-ID: agm004709331 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
AcCu3(PdO3)4
Alex-ID
agm004709331
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
226.35
ų
Cell a
6.6496
Å
Cell b
6.6496
Å
Cell c
6.6496
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCu3(PdO3)4
Ac
1.00 · 5.0%
Cu
3.00 · 15.0%
Pd
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-1.2277
eV/atom
Corrected total energy
-121.4123
eV
Raw total energy
-112.9848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9797
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

CuPdO3 Ac4Pd6O19 Cu(PdO2)3 CuO

Computed at

2022-07-03 14:47:08.208066

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: agm004709331).

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 agm004709331
data_agm004709331
_cell_length_a     6.64965
_cell_length_b     6.64965
_cell_length_c     6.64965
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       226.34653
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31410 0.83413 0.14823 1.00000
  O2 O 0.68590 0.16587 0.85177 1.00000
  O3 O 0.68590 0.83413 0.52004 1.00000
  O4 O 0.85177 0.68590 0.16587 1.00000
  O5 O 0.83413 0.14823 0.31410 1.00000
  O6 O 0.16587 0.47996 0.31410 1.00000
  O7 O 0.47996 0.31410 0.16587 1.00000
  O8 O 0.16587 0.85177 0.68590 1.00000
  O9 O 0.31410 0.16587 0.47996 1.00000
  O10 O 0.14823 0.31410 0.83413 1.00000
  O11 O 0.83413 0.52004 0.68590 1.00000
  O12 O 0.52004 0.68590 0.83413 1.00000
Get direct link