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Pd(NO3)2

Alexandria ALEX

Alex-ID: agm005276274 · Space group: P2_1/c (#14)

Basic Information

Formula
Pd(NO3)2
Alex-ID
agm005276274
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
252.63
ų
Cell a
6.0326
Å
Cell b
5.2850
Å
Cell c
8.2345
Å
α angle
74.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd(NO3)2
Pd
2.00 · 11.1%
N
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8397
eV/atom
Corrected total energy
-116.8089
eV
Raw total energy
-108.3814
eV

Electronic Structure

Indirect band gap
1.2878
eV
Direct band gap
1.2878
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1675_spg14

Decomposition

Pd(NO3)2

Computed at

2023-05-07 15:26:26.990870

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: agm005276274).

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 agm005276274
data_agm005276274
_cell_length_a     6.03256
_cell_length_b     5.28503
_cell_length_c     8.23447
_cell_angle_alpha  74.20837
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.62509
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  N1 N 0.68589 0.26295 0.17799 1.00000
  N2 N 0.81411 0.26295 0.67799 1.00000
  N3 N 0.31411 0.73705 0.82201 1.00000
  N4 N 0.18589 0.73705 0.32201 1.00000
  O1 O 0.81230 0.29307 0.04708 1.00000
  O2 O 0.68770 0.29307 0.54708 1.00000
  O3 O 0.18770 0.70693 0.95292 1.00000
  O4 O 0.31230 0.70693 0.45292 1.00000
  O5 O 0.68812 0.03156 0.28726 1.00000
  O6 O 0.81188 0.03156 0.78726 1.00000
  O7 O 0.31188 0.96844 0.71274 1.00000
  O8 O 0.18812 0.96844 0.21274 1.00000
  O9 O 0.57298 0.44597 0.19394 1.00000
  O10 O 0.92702 0.44597 0.69394 1.00000
  O11 O 0.42702 0.55403 0.80606 1.00000
  O12 O 0.07298 0.55403 0.30606 1.00000
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