Navigation

HEAS Data Platform · Materials Science Database

PaTl2(PdO3)2

Alexandria ALEX

Alex-ID: agm004572115 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PaTl2(PdO3)2
Alex-ID
agm004572115
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.50
ų
Cell a
6.3759
Å
Cell b
6.3759
Å
Cell c
6.8769
Å
α angle
62.38
°
β angle
62.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl2(PdO3)2
Pa
1.00 · 9.1%
Tl
2.00 · 18.2%
Pd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3747
eV/atom
Formation energy
-1.5856
eV/atom
Corrected total energy
-71.8081
eV
Raw total energy
-67.5944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9657
Total magnetisation
1.6002
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

TlPd3O4 Tl4O3 Tl2O3 PaTlO3

Computed at

2022-06-24 18:41:59.413777

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: agm004572115).

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 agm004572115
data_agm004572115
_cell_length_a     6.37591
_cell_length_b     6.37591
_cell_length_c     6.87693
_cell_angle_alpha  62.38212
_cell_angle_beta   62.38212
_cell_angle_gamma  60.00000
_cell_volume       204.50140
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.78440 0.78440 0.64680 1.00000
  Tl2 Tl 0.21560 0.21560 0.35320 1.00000
  Pd1 Pd 0.41017 0.41017 0.76949 1.00000
  Pd2 Pd 0.58983 0.58983 0.23051 1.00000
  O1 O 0.76854 0.76854 0.22871 1.00000
  O2 O 0.23422 0.76854 0.22871 1.00000
  O3 O 0.76854 0.23422 0.22871 1.00000
  O4 O 0.23146 0.76578 0.77129 1.00000
  O5 O 0.76578 0.23146 0.77129 1.00000
  O6 O 0.23146 0.23146 0.77129 1.00000
Get direct link