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Ba4Y(PdO4)3

Alexandria ALEX

Alex-ID: agm042972093 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Y(PdO4)3
Alex-ID
agm042972093
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
308.56
ų
Cell a
10.7211
Å
Cell b
10.7211
Å
Cell c
10.7211
Å
α angle
32.06
°
β angle
32.06
°
γ angle
32.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Y(PdO4)3
Ba
4.00 · 20.0%
Y
1.00 · 5.0%
Pd
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1971
eV/atom
Corrected total energy
-133.1721
eV
Raw total energy
-124.7447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2548
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C4D12_44_spg166

Decomposition

Ba4Y(PdO4)3

Computed at

2024-12-22 17:04:25

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: agm042972093).

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 agm042972093
data_agm042972093
_cell_length_a     10.72115
_cell_length_b     10.72115
_cell_length_c     10.72115
_cell_angle_alpha  32.06207
_cell_angle_beta   32.06207
_cell_angle_gamma  32.06207
_cell_volume       308.56316
_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
  Ba1 Ba 0.71140 0.71140 0.71140 1.00000
  Ba2 Ba 0.28860 0.28860 0.28860 1.00000
  Ba3 Ba 0.87617 0.87617 0.87617 1.00000
  Ba4 Ba 0.12383 0.12383 0.12383 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.41199 0.41199 0.41199 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.58801 0.58801 0.58801 1.00000
  O1 O 0.21565 0.21565 0.69620 1.00000
  O2 O 0.21565 0.69620 0.21565 1.00000
  O3 O 0.69620 0.21565 0.21565 1.00000
  O4 O 0.30380 0.78435 0.78435 1.00000
  O5 O 0.78435 0.78435 0.30380 1.00000
  O6 O 0.78435 0.30380 0.78435 1.00000
  O7 O 0.39202 0.39202 0.84624 1.00000
  O8 O 0.39202 0.84624 0.39202 1.00000
  O9 O 0.60798 0.15376 0.60798 1.00000
  O10 O 0.60798 0.60798 0.15376 1.00000
  O11 O 0.15376 0.60798 0.60798 1.00000
  O12 O 0.84624 0.39202 0.39202 1.00000
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