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V(PdO3)2

Alexandria ALEX

Alex-ID: agm003484976 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
V(PdO3)2
Alex-ID
agm003484976
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
195.18
ų
Cell a
4.5785
Å
Cell b
4.5785
Å
Cell c
9.3107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-1.3324
eV/atom
Corrected total energy
-122.4897
eV
Raw total energy
-110.6983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
3.9146
Total magnetisation
1.9790
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

PdO2 V2O5 Pd2O3

Computed at

2022-03-10 11:00:03.805884

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: agm003484976).

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 agm003484976
data_agm003484976
_cell_length_a     4.57849
_cell_length_b     4.57849
_cell_length_c     9.31069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.17560
_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
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.33249 1.00000
  Pd2 Pd 0.50000 0.50000 0.66751 1.00000
  Pd3 Pd 0.00000 0.00000 0.16751 1.00000
  Pd4 Pd 0.00000 0.00000 0.83249 1.00000
  O1 O 0.69013 0.69013 0.16086 1.00000
  O2 O 0.69013 0.69013 0.83914 1.00000
  O3 O 0.69985 0.69985 0.50000 1.00000
  O4 O 0.80015 0.19985 0.00000 1.00000
  O5 O 0.80987 0.19013 0.33914 1.00000
  O6 O 0.80987 0.19013 0.66086 1.00000
  O7 O 0.19013 0.80987 0.33914 1.00000
  O8 O 0.19013 0.80987 0.66086 1.00000
  O9 O 0.19985 0.80015 0.00000 1.00000
  O10 O 0.30015 0.30015 0.50000 1.00000
  O11 O 0.30987 0.30987 0.16086 1.00000
  O12 O 0.30987 0.30987 0.83914 1.00000
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