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Cd5(NO8)2

Alexandria ALEX

Alex-ID: agm005238700 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cd5(NO8)2
Alex-ID
agm005238700
Elements
3
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.92
ų
Cell a
10.3555
Å
Cell b
10.3555
Å
Cell c
5.8511
Å
α angle
79.53
°
β angle
79.53
°
γ angle
41.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5(NO8)2
Cd
5.00 · 21.7%
N
2.00 · 8.7%
O
16.00 · 69.6%

Energy & Stability

Energy above hull
0.2650
eV/atom
Formation energy
-0.7701
eV/atom
Corrected total energy
-117.5657
eV
Raw total energy
-106.3290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
6.1337
Total magnetisation
8.0573
μB

Additional Information

Prototype ID

A2B5C16_11_spg12

Decomposition

Cd(NO5)2 CdO4 CdO

Computed at

2023-05-09 11:49:40.324093

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: agm005238700).

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 agm005238700
data_agm005238700
_cell_length_a     10.35546
_cell_length_b     10.35546
_cell_length_c     5.85111
_cell_angle_alpha  79.52626
_cell_angle_beta   79.52626
_cell_angle_gamma  41.13727
_cell_volume       404.92038
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.23507 0.76493 0.50000 1.00000
  Cd3 Cd 0.76493 0.23507 0.50000 1.00000
  Cd4 Cd 0.60988 0.60988 0.98141 1.00000
  Cd5 Cd 0.39012 0.39012 0.01859 1.00000
  N1 N 0.25120 0.25120 0.21928 1.00000
  N2 N 0.74880 0.74880 0.78072 1.00000
  O1 O 0.40642 0.40642 0.44727 1.00000
  O2 O 0.59358 0.59358 0.55273 1.00000
  O3 O 0.32094 0.76105 0.12696 1.00000
  O4 O 0.76105 0.32094 0.12696 1.00000
  O5 O 0.67906 0.23895 0.87304 1.00000
  O6 O 0.23895 0.67906 0.87304 1.00000
  O7 O 0.94660 0.94660 0.36351 1.00000
  O8 O 0.05340 0.05340 0.63649 1.00000
  O9 O 0.13585 0.43750 0.17623 1.00000
  O10 O 0.43750 0.13585 0.17623 1.00000
  O11 O 0.86415 0.56250 0.82377 1.00000
  O12 O 0.56250 0.86415 0.82377 1.00000
  O13 O 0.18769 0.18769 0.29602 1.00000
  O14 O 0.81231 0.81231 0.70398 1.00000
  O15 O 0.64816 0.64816 0.39253 1.00000
  O16 O 0.35184 0.35184 0.60747 1.00000
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