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VNi(PdO3)2

Alexandria ALEX

Alex-ID: agm004975992 · Space group: C2/c (#15)

Basic Information

Formula
VNi(PdO3)2
Alex-ID
agm004975992
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
236.36
ų
Cell a
5.5011
Å
Cell b
6.6182
Å
Cell c
6.6182
Å
α angle
81.85
°
β angle
95.83
°
γ angle
95.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNi(PdO3)2
V
2.00 · 10.0%
Ni
2.00 · 10.0%
Pd
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3262
eV/atom
Formation energy
-1.0543
eV/atom
Corrected total energy
-131.1605
eV
Raw total energy
-115.0410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
11.8845
Total magnetisation
0.9228
μB

Additional Information

Prototype ID

ABC2D6_1943_spg15

Decomposition

Pd2O3 V2Ni2O7 PdO

Computed at

2022-07-31 15:40:47.353963

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: agm004975992).

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 agm004975992
data_agm004975992
_cell_length_a     5.50114
_cell_length_b     6.61822
_cell_length_c     6.61822
_cell_angle_alpha  81.85334
_cell_angle_beta   95.82977
_cell_angle_gamma  95.82977
_cell_volume       236.35753
_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 0.25000 0.29127 0.70873 1.00000
  V2 V 0.75000 0.70873 0.29127 1.00000
  Ni1 Ni 0.25000 0.84026 0.15974 1.00000
  Ni2 Ni 0.75000 0.15974 0.84026 1.00000
  Pd1 Pd 0.16450 0.82806 0.66057 1.00000
  Pd2 Pd 0.33550 0.33943 0.17194 1.00000
  Pd3 Pd 0.83550 0.17194 0.33943 1.00000
  Pd4 Pd 0.66450 0.66057 0.82806 1.00000
  O1 O 0.97339 0.07245 0.67561 1.00000
  O2 O 0.52661 0.32439 0.92755 1.00000
  O3 O 0.02661 0.92755 0.32439 1.00000
  O4 O 0.47339 0.67561 0.07245 1.00000
  O5 O 0.56808 0.92696 0.29648 1.00000
  O6 O 0.93192 0.70352 0.07304 1.00000
  O7 O 0.43192 0.07304 0.70352 1.00000
  O8 O 0.06808 0.29648 0.92696 1.00000
  O9 O 0.86127 0.65095 0.58659 1.00000
  O10 O 0.63873 0.41341 0.34905 1.00000
  O11 O 0.13873 0.34905 0.41341 1.00000
  O12 O 0.36127 0.58659 0.65095 1.00000
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