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CdNO5

Alexandria ALEX

Alex-ID: agm005264401 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
CdNO5
Alex-ID
agm005264401
Elements
3
Sites
28
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
438.51
ų
Cell a
3.8929
Å
Cell b
7.5100
Å
Cell c
14.9993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNO5
Cd
4.00 · 14.3%
N
4.00 · 14.3%
O
20.00 · 71.4%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.8928
eV/atom
Corrected total energy
-159.6676
eV
Raw total energy
-145.6218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.8747
Total magnetisation
4.0090
μB

Additional Information

Prototype ID

ABC5_240_spg57

Decomposition

Cd(NO5)2 Cd(NO3)2 CdO

Computed at

2023-05-11 22:42:34.826297

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: agm005264401).

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 agm005264401
data_agm005264401
_cell_length_a     3.89291
_cell_length_b     7.50998
_cell_length_c     14.99928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.51393
_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 0.48377 0.50000 0.25000 1.00000
  Cd2 Cd 0.51623 0.50000 0.75000 1.00000
  Cd3 Cd 0.51623 0.00000 0.75000 1.00000
  Cd4 Cd 0.48377 0.00000 0.25000 1.00000
  N1 N 0.33139 0.75000 0.41004 1.00000
  N2 N 0.66861 0.25000 0.58996 1.00000
  N3 N 0.66861 0.75000 0.91004 1.00000
  N4 N 0.33139 0.25000 0.08996 1.00000
  O1 O 0.98682 0.83935 0.19633 1.00000
  O2 O 0.01318 0.16065 0.80367 1.00000
  O3 O 0.01318 0.33935 0.80367 1.00000
  O4 O 0.01318 0.66065 0.69633 1.00000
  O5 O 0.98682 0.66065 0.19633 1.00000
  O6 O 0.98682 0.33935 0.30367 1.00000
  O7 O 0.98682 0.16065 0.30367 1.00000
  O8 O 0.01318 0.83935 0.69633 1.00000
  O9 O 0.52925 0.75000 0.33324 1.00000
  O10 O 0.47075 0.25000 0.66676 1.00000
  O11 O 0.47075 0.75000 0.83324 1.00000
  O12 O 0.52925 0.25000 0.16676 1.00000
  O13 O 0.25525 0.89713 0.43979 1.00000
  O14 O 0.74475 0.10287 0.56021 1.00000
  O15 O 0.74475 0.39713 0.56021 1.00000
  O16 O 0.74475 0.60287 0.93979 1.00000
  O17 O 0.25525 0.60287 0.43979 1.00000
  O18 O 0.25525 0.39713 0.06021 1.00000
  O19 O 0.25525 0.10287 0.06021 1.00000
  O20 O 0.74475 0.89713 0.93979 1.00000
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