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Cu2NO6

Alexandria ALEX

Alex-ID: agm005247923 · Space group: P2_1/m (#11)

Basic Information

Formula
Cu2NO6
Alex-ID
agm005247923
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
245.76
ų
Cell a
5.7951
Å
Cell b
5.5799
Å
Cell c
7.6632
Å
α angle
82.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2NO6
Cu
4.00 · 22.2%
N
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.7361
eV/atom
Corrected total energy
-105.2935
eV
Raw total energy
-96.8661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.1535
Total magnetisation
2.0247
μB

Additional Information

Prototype ID

AB2C6_3595_spg11

Decomposition

Cu5O6 Cu(NO3)2 CuO5

Computed at

2023-05-07 17:05:41.606612

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: agm005247923).

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 agm005247923
data_agm005247923
_cell_length_a     5.79514
_cell_length_b     5.57987
_cell_length_c     7.66322
_cell_angle_alpha  82.64476
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.75962
_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
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.75000 0.49782 0.99541 1.00000
  Cu4 Cu 0.25000 0.50218 0.00459 1.00000
  N1 N 0.75000 0.75357 0.44103 1.00000
  N2 N 0.25000 0.24643 0.55897 1.00000
  O1 O 0.75000 0.08872 0.86857 1.00000
  O2 O 0.25000 0.91128 0.13143 1.00000
  O3 O 0.50039 0.69895 0.91982 1.00000
  O4 O 0.00039 0.30105 0.08018 1.00000
  O5 O 0.49961 0.30105 0.08018 1.00000
  O6 O 0.99961 0.69895 0.91982 1.00000
  O7 O 0.75000 0.77138 0.27372 1.00000
  O8 O 0.25000 0.22862 0.72628 1.00000
  O9 O 0.56289 0.74440 0.52182 1.00000
  O10 O 0.06289 0.25560 0.47818 1.00000
  O11 O 0.43711 0.25560 0.47818 1.00000
  O12 O 0.93711 0.74440 0.52182 1.00000
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