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Co(NO4)2

Alexandria ALEX

Alex-ID: agm005244435 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Co(NO4)2
Alex-ID
agm005244435
Elements
3
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
296.80
ų
Cell a
8.4970
Å
Cell b
6.3563
Å
Cell c
7.7979
Å
α angle
44.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(NO4)2
Co
2.00 · 9.1%
N
4.00 · 18.2%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.2544
eV/atom
Formation energy
-0.6376
eV/atom
Corrected total energy
-139.4161
eV
Raw total energy
-124.4315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.7480
Total magnetisation
6.7252
μB

Additional Information

Prototype ID

AB2C8_199_spg14

Decomposition

NO4 Co(NO3)2 CoO8

Computed at

2023-05-09 05:43:01.377812

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: agm005244435).

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 agm005244435
data_agm005244435
_cell_length_a     8.49700
_cell_length_b     6.35631
_cell_length_c     7.79793
_cell_angle_alpha  44.80603
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.79702
_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
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75090 0.98643 0.76358 1.00000
  N2 N 0.74910 0.98643 0.26358 1.00000
  N3 N 0.24910 0.01357 0.23642 1.00000
  N4 N 0.25090 0.01357 0.73642 1.00000
  O1 O 0.68695 0.84912 0.71486 1.00000
  O2 O 0.81305 0.84912 0.21486 1.00000
  O3 O 0.31305 0.15088 0.28514 1.00000
  O4 O 0.18695 0.15088 0.78514 1.00000
  O5 O 0.88574 0.86809 0.87087 1.00000
  O6 O 0.61426 0.86809 0.37087 1.00000
  O7 O 0.11426 0.13191 0.12913 1.00000
  O8 O 0.38574 0.13191 0.62913 1.00000
  O9 O 0.69224 0.19801 0.71633 1.00000
  O10 O 0.80776 0.19801 0.21633 1.00000
  O11 O 0.30776 0.80199 0.28367 1.00000
  O12 O 0.19224 0.80199 0.78367 1.00000
  O13 O 0.07493 0.63930 0.21818 1.00000
  O14 O 0.42507 0.63930 0.71818 1.00000
  O15 O 0.92507 0.36070 0.78182 1.00000
  O16 O 0.57493 0.36070 0.28182 1.00000
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