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BaPdIO6

Alexandria ALEX

Alex-ID: agm065064282 · Space group: P-31c (#163)

Basic Information

Formula
BaPdIO6
Alex-ID
agm065064282
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
292.94
ų
Cell a
5.4115
Å
Cell b
5.4115
Å
Cell c
11.5509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPdIO6
Ba
2.00 · 11.1%
Pd
2.00 · 11.1%
I
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.4418
eV/atom
Corrected total energy
-102.7818
eV
Raw total energy
-94.3543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4401
Total magnetisation
1.9872
μB

Additional Information

Prototype ID

ABCD6_364_spg194

Decomposition

PdO2 Ba(IO3)2 BaO10 Ba5(IO6)2

Computed at

2024-12-23 04:23:09

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: agm065064282).

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 agm065064282
data_agm065064282
_cell_length_a     5.41150
_cell_length_b     5.41150
_cell_length_c     11.55093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       292.94259
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.25000 1.00000
  Pd2 Pd 0.66667 0.33333 0.75000 1.00000
  I1 I 0.66667 0.33333 0.25000 1.00000
  I2 I 0.33333 0.66667 0.75000 1.00000
  O1 O 0.63557 0.60727 0.15426 1.00000
  O2 O 0.97169 0.36443 0.15426 1.00000
  O3 O 0.36443 0.97169 0.65426 1.00000
  O4 O 0.02831 0.63557 0.84574 1.00000
  O5 O 0.39273 0.36443 0.34574 1.00000
  O6 O 0.97169 0.60727 0.34574 1.00000
  O7 O 0.60727 0.97169 0.84574 1.00000
  O8 O 0.63557 0.02831 0.34574 1.00000
  O9 O 0.02831 0.39273 0.65426 1.00000
  O10 O 0.39273 0.02831 0.15426 1.00000
  O11 O 0.60727 0.63557 0.65426 1.00000
  O12 O 0.36443 0.39273 0.84574 1.00000
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