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Cd(NO3)2

Alexandria ALEX

Alex-ID: agm005686139 · Space group: C2/c (#15)

Basic Information

Formula
Cd(NO3)2
Alex-ID
agm005686139
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
265.39
ų
Cell a
7.1425
Å
Cell b
6.4133
Å
Cell c
6.4133
Å
α angle
95.52
°
β angle
73.61
°
γ angle
73.61
°

Composition

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

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-1.0415
eV/atom
Corrected total energy
-111.9024
eV
Raw total energy
-103.4749
eV

Electronic Structure

Indirect band gap
2.8730
eV
Direct band gap
2.9725
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1419_spg15

Decomposition

Cd(NO3)2

Computed at

2023-07-09 01:59:08.101389

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: agm005686139).

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 agm005686139
data_agm005686139
_cell_length_a     7.14251
_cell_length_b     6.41329
_cell_length_c     6.41329
_cell_angle_alpha  95.51662
_cell_angle_beta   73.60527
_cell_angle_gamma  73.60527
_cell_volume       265.39117
_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
  Cd1 Cd 0.25000 0.09212 0.90788 1.00000
  Cd2 Cd 0.75000 0.90788 0.09212 1.00000
  N1 N 0.24753 0.59929 0.94399 1.00000
  N2 N 0.25247 0.05601 0.40071 1.00000
  N3 N 0.75247 0.40071 0.05601 1.00000
  N4 N 0.74753 0.94399 0.59929 1.00000
  O1 O 0.41920 0.55796 0.80692 1.00000
  O2 O 0.08080 0.19308 0.44204 1.00000
  O3 O 0.58080 0.44204 0.19308 1.00000
  O4 O 0.91920 0.80692 0.55796 1.00000
  O5 O 0.68273 0.04233 0.45833 1.00000
  O6 O 0.81727 0.54167 0.95767 1.00000
  O7 O 0.31727 0.95767 0.54167 1.00000
  O8 O 0.18273 0.45833 0.04233 1.00000
  O9 O 0.11830 0.80247 0.00127 1.00000
  O10 O 0.38170 0.99873 0.19753 1.00000
  O11 O 0.88170 0.19753 0.99873 1.00000
  O12 O 0.61830 0.00127 0.80247 1.00000
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