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Tc(PdO3)2

Alexandria ALEX

Alex-ID: agm003484975 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tc(PdO3)2
Alex-ID
agm003484975
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
205.26
ų
Cell a
4.6615
Å
Cell b
4.6615
Å
Cell c
9.4464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(PdO3)2
Tc
2.00 · 11.1%
Pd
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-1.2015
eV/atom
Corrected total energy
-122.6279
eV
Raw total energy
-114.2004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.2082
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

Tc2O7 PdO Pd2O3

Computed at

2022-03-10 10:52:31.128036

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: agm003484975).

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 agm003484975
data_agm003484975
_cell_length_a     4.66149
_cell_length_b     4.66149
_cell_length_c     9.44636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.26448
_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
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.33325 1.00000
  Pd2 Pd 0.50000 0.50000 0.66675 1.00000
  Pd3 Pd 0.00000 0.00000 0.16675 1.00000
  Pd4 Pd 0.00000 0.00000 0.83325 1.00000
  O1 O 0.68851 0.68851 0.16058 1.00000
  O2 O 0.68851 0.68851 0.83942 1.00000
  O3 O 0.70735 0.70735 0.50000 1.00000
  O4 O 0.79265 0.20735 0.00000 1.00000
  O5 O 0.81149 0.18851 0.33942 1.00000
  O6 O 0.81149 0.18851 0.66058 1.00000
  O7 O 0.18851 0.81149 0.33942 1.00000
  O8 O 0.18851 0.81149 0.66058 1.00000
  O9 O 0.20735 0.79265 0.00000 1.00000
  O10 O 0.29265 0.29265 0.50000 1.00000
  O11 O 0.31149 0.31149 0.16058 1.00000
  O12 O 0.31149 0.31149 0.83942 1.00000
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