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CdNO3

Alexandria ALEX

Alex-ID: agm003707239 · Space group: P2_1/c (#14)

Basic Information

Formula
CdNO3
Alex-ID
agm003707239
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
232.51
ų
Cell a
5.3296
Å
Cell b
5.7707
Å
Cell c
7.5826
Å
α angle
90.00
°
β angle
94.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNO3
Cd
4.00 · 20.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1892
eV/atom
Formation energy
-0.9172
eV/atom
Corrected total energy
-113.3462
eV
Raw total energy
-104.9187
eV

Electronic Structure

Indirect band gap
1.9064
eV
Direct band gap
1.9064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5146_spg14

Decomposition

CdNO Cd(NO3)2 CdO

Computed at

2022-04-16 08:44:17.164327

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: agm003707239).

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 agm003707239
data_agm003707239
_cell_length_a     5.32959
_cell_length_b     5.77065
_cell_length_c     7.58260
_cell_angle_alpha  90.00000
_cell_angle_beta   94.42870
_cell_angle_gamma  90.00000
_cell_volume       232.50835
_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 0.96073 0.61119 0.24617 1.00000
  Cd2 Cd 0.53927 0.11119 0.25383 1.00000
  Cd3 Cd 0.03927 0.38881 0.75383 1.00000
  Cd4 Cd 0.46073 0.88881 0.74617 1.00000
  N1 N 0.42640 0.61504 0.06896 1.00000
  N2 N 0.07360 0.11504 0.43104 1.00000
  N3 N 0.57360 0.38496 0.93104 1.00000
  N4 N 0.92640 0.88496 0.56896 1.00000
  O1 O 0.11369 0.72278 0.58533 1.00000
  O2 O 0.38631 0.22278 0.91467 1.00000
  O3 O 0.88631 0.27722 0.41467 1.00000
  O4 O 0.61369 0.77722 0.08533 1.00000
  O5 O 0.87756 0.99087 0.71929 1.00000
  O6 O 0.62244 0.49087 0.78071 1.00000
  O7 O 0.12244 0.00913 0.28071 1.00000
  O8 O 0.37756 0.50913 0.21929 1.00000
  O9 O 0.72399 0.81108 0.47034 1.00000
  O10 O 0.77601 0.31108 0.02966 1.00000
  O11 O 0.27601 0.18892 0.52966 1.00000
  O12 O 0.22399 0.68892 0.97034 1.00000
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