Navigation

HEAS Data Platform · Materials Science Database

Ba3TbPdO6

Alexandria ALEX

Alex-ID: agm021838947 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ba3TbPdO6
Alex-ID
agm021838947
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
374.96
ų
Cell a
7.2212
Å
Cell b
7.2212
Å
Cell c
7.2212
Å
α angle
92.99
°
β angle
92.99
°
γ angle
92.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3TbPdO6
Ba
6.00 · 27.3%
Tb
2.00 · 9.1%
Pd
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-2.7023
eV/atom
Corrected total energy
-150.1350
eV
Raw total energy
-141.7075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1580
Total magnetisation
2.0274
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

BaTb2O4 Ba4PdO6 Ba2PdO3 Ba4(PdO3)3

Computed at

2024-11-02 15:32:11.314654

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: agm021838947).

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 agm021838947
data_agm021838947
_cell_length_a     7.22118
_cell_length_b     7.22118
_cell_length_c     7.22118
_cell_angle_alpha  92.99234
_cell_angle_beta   92.99234
_cell_angle_gamma  92.99234
_cell_volume       374.95526
_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 0.88069 0.61931 0.25000 1.00000
  Ba2 Ba 0.61931 0.25000 0.88069 1.00000
  Ba3 Ba 0.25000 0.88069 0.61931 1.00000
  Ba4 Ba 0.11931 0.38069 0.75000 1.00000
  Ba5 Ba 0.75000 0.11931 0.38069 1.00000
  Ba6 Ba 0.38069 0.75000 0.11931 1.00000
  Tb1 Tb 0.75000 0.75000 0.75000 1.00000
  Tb2 Tb 0.25000 0.25000 0.25000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.59718 0.78973 0.46576 1.00000
  O2 O 0.46576 0.59718 0.78973 1.00000
  O3 O 0.78973 0.46576 0.59718 1.00000
  O4 O 0.90282 0.03424 0.71027 1.00000
  O5 O 0.71027 0.90282 0.03424 1.00000
  O6 O 0.03424 0.71027 0.90282 1.00000
  O7 O 0.40282 0.21027 0.53424 1.00000
  O8 O 0.53424 0.40282 0.21027 1.00000
  O9 O 0.21027 0.53424 0.40282 1.00000
  O10 O 0.09718 0.96576 0.28973 1.00000
  O11 O 0.96576 0.28973 0.09718 1.00000
  O12 O 0.28973 0.09718 0.96576 1.00000
Get direct link