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CoNO

Alexandria ALEX

Alex-ID: agm005651101 · Space group: P2_1/c (#14)

Basic Information

Formula
CoNO
Alex-ID
agm005651101
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
167.80
ų
Cell a
2.9741
Å
Cell b
5.8585
Å
Cell c
9.7077
Å
α angle
82.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNO
Co
4.00 · 33.3%
N
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.8187
eV/atom
Corrected total energy
-89.9617
eV
Raw total energy
-79.6565
eV

Electronic Structure

Indirect band gap
0.2675
eV
Direct band gap
0.2676
eV
DOS at Fermi level
0.2409
Total magnetisation
12.0016
μB

Additional Information

Prototype ID

ABC_8412_spg14

Decomposition

N2 CoO

Computed at

2023-06-18 03:00:37.085927

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: agm005651101).

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 agm005651101
data_agm005651101
_cell_length_a     2.97408
_cell_length_b     5.85853
_cell_length_c     9.70774
_cell_angle_alpha  82.76788
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.79935
_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 0.75083 0.40447 0.39024 1.00000
  Co2 Co 0.25083 0.09553 0.60976 1.00000
  Co3 Co 0.24917 0.59553 0.60976 1.00000
  Co4 Co 0.74917 0.90447 0.39024 1.00000
  N1 N 0.46103 0.01363 0.94349 1.00000
  N2 N 0.96103 0.48637 0.05651 1.00000
  N3 N 0.53897 0.98637 0.05651 1.00000
  N4 N 0.03897 0.51363 0.94349 1.00000
  O1 O 0.74901 0.34563 0.61613 1.00000
  O2 O 0.24901 0.15437 0.38387 1.00000
  O3 O 0.25099 0.65437 0.38387 1.00000
  O4 O 0.75099 0.84563 0.61613 1.00000
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