Co(NO6)2

Alexandria ALEX

Alex-ID: agm005279558 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Co(NO6)2

Alex-ID

agm005279558

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

511.62

Å³

Cell a

9.1174

Cell b

9.1174

Cell c

12.0416

α angle

58.12

β angle

58.12

γ angle

38.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co(NO6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.5598

eV/atom

Formation energy

-0.1868

eV/atom

Corrected total energy

-170.6594

Raw total energy

-150.0564

Electronic Structure

Indirect band gap

0.3992

Direct band gap

0.4300

DOS at Fermi level

-0.2199

Total magnetisation

22.0000

μB

Additional Information

Prototype ID

AB2C12_127_spg12

Decomposition

NO4 Co(NO3)2 CoO8

Computed at

2023-05-14 14:09:52.816753

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: agm005279558).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005279558
data_agm005279558
_cell_length_a     9.11737
_cell_length_b     9.11737
_cell_length_c     12.04160
_cell_angle_alpha  58.11965
_cell_angle_beta   58.11965
_cell_angle_gamma  38.04292
_cell_volume       511.61851
_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 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  N1 N 0.19577 0.69361 0.64747 1.00000
  N2 N 0.30639 0.80423 0.85253 1.00000
  N3 N 0.80423 0.30639 0.35253 1.00000
  N4 N 0.69361 0.19577 0.14747 1.00000
  O1 O 0.87903 0.37298 0.60176 1.00000
  O2 O 0.62702 0.12097 0.89824 1.00000
  O3 O 0.12097 0.62702 0.39824 1.00000
  O4 O 0.37298 0.87903 0.10176 1.00000
  O5 O 0.79399 0.75649 0.56803 1.00000
  O6 O 0.24351 0.20601 0.93197 1.00000
  O7 O 0.20601 0.24351 0.43197 1.00000
  O8 O 0.75649 0.79399 0.06803 1.00000
  O9 O 0.70474 0.74074 0.93490 1.00000
  O10 O 0.25926 0.29526 0.56510 1.00000
  O11 O 0.29526 0.25926 0.06510 1.00000
  O12 O 0.74074 0.70474 0.43490 1.00000
  O13 O 0.21829 0.72200 0.89627 1.00000
  O14 O 0.27800 0.78171 0.60373 1.00000
  O15 O 0.78171 0.27800 0.10373 1.00000
  O16 O 0.72200 0.21829 0.39627 1.00000
  O17 O 0.33903 0.46834 0.66801 1.00000
  O18 O 0.53166 0.66097 0.83199 1.00000
  O19 O 0.66097 0.53166 0.33199 1.00000
  O20 O 0.46834 0.33903 0.16801 1.00000
  O21 O 0.97131 0.83174 0.66950 1.00000
  O22 O 0.16826 0.02869 0.83050 1.00000
  O23 O 0.02869 0.16826 0.33050 1.00000
  O24 O 0.83174 0.97131 0.16950 1.00000

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