Navigation

HEAS Data Platform · Materials Science Database

Ba6Th2Ir(PdO6)3

Alexandria ALEX

Alex-ID: agm010893021 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Ba6Th2Ir(PdO6)3
Alex-ID
agm010893021
Elements
5
Sites
30
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
476.72
ų
Cell a
5.9786
Å
Cell b
5.9786
Å
Cell c
15.4002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Th2Ir(PdO6)3
Ba
6.00 · 20.0%
Th
2.00 · 6.7%
Ir
1.00 · 3.3%
Pd
3.00 · 10.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-2.5258
eV/atom
Corrected total energy
-215.8435
eV
Raw total energy
-203.2022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0770
eV
DOS at Fermi level
5.9490
Total magnetisation
1.0755
μB

Additional Information

Prototype ID

AB2C3D6E18_6_spg156

Decomposition

Ba4Ir6O19 Ba4(PdO3)3 BaPdO3 Ba11(IrO6)4 ThO2

Computed at

2025-04-01 03:21:23

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: agm010893021).

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 agm010893021
data_agm010893021
_cell_length_a     5.97864
_cell_length_b     5.97864
_cell_length_c     15.40016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       476.71780
_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 0.61080 1.00000
  Ba2 Ba 0.33333 0.66667 0.39411 1.00000
  Ba3 Ba 0.33333 0.66667 0.10846 1.00000
  Ba4 Ba 0.00000 0.00000 0.89496 1.00000
  Ba5 Ba 0.66667 0.33333 0.24831 1.00000
  Ba6 Ba 0.66667 0.33333 0.75104 1.00000
  Th1 Th 0.66667 0.33333 0.50066 1.00000
  Th2 Th 0.66667 0.33333 0.99910 1.00000
  Ir1 Ir 0.00000 0.00000 0.33783 1.00000
  Pd1 Pd 0.33333 0.66667 0.66192 1.00000
  Pd2 Pd 0.33333 0.66667 0.83748 1.00000
  Pd3 Pd 0.00000 0.00000 0.16071 1.00000
  O1 O 0.83903 0.16097 0.08736 1.00000
  O2 O 0.83903 0.67807 0.08736 1.00000
  O3 O 0.32193 0.16097 0.08736 1.00000
  O4 O 0.49373 0.50627 0.91061 1.00000
  O5 O 0.49373 0.98747 0.91061 1.00000
  O6 O 0.01253 0.50627 0.91061 1.00000
  O7 O 0.49307 0.50693 0.58823 1.00000
  O8 O 0.49307 0.98614 0.58823 1.00000
  O9 O 0.01386 0.50693 0.58823 1.00000
  O10 O 0.83991 0.16009 0.41022 1.00000
  O11 O 0.83991 0.67982 0.41022 1.00000
  O12 O 0.32018 0.16009 0.41022 1.00000
  O13 O 0.15139 0.84861 0.25175 1.00000
  O14 O 0.15139 0.30278 0.25175 1.00000
  O15 O 0.69722 0.84861 0.25175 1.00000
  O16 O 0.18110 0.81890 0.74973 1.00000
  O17 O 0.18110 0.36219 0.74973 1.00000
  O18 O 0.63781 0.81890 0.74973 1.00000
Get direct link