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CuC2(NO3)2

Alexandria ALEX

Alex-ID: agm005508530 · Space group: P-1 (#2)

Basic Information

Formula
CuC2(NO3)2
Alex-ID
agm005508530
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
160.76
ų
Cell a
5.2634
Å
Cell b
5.3804
Å
Cell c
5.8640
Å
α angle
103.02
°
β angle
96.35
°
γ angle
87.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuC2(NO3)2
Cu
1.00 · 9.1%
C
2.00 · 18.2%
N
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3253
eV/atom
Formation energy
-0.9248
eV/atom
Corrected total energy
-78.4348
eV
Raw total energy
-74.2211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
3.5003
Total magnetisation
1.0381
μB

Additional Information

Prototype ID

AB2C2D6_958_spg2

Decomposition

N2O CuO CO2

Computed at

2023-03-15 13:39:32.040196

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: agm005508530).

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 agm005508530
data_agm005508530
_cell_length_a     5.26343
_cell_length_b     5.38042
_cell_length_c     5.86396
_cell_angle_alpha  103.01766
_cell_angle_beta   96.35119
_cell_angle_gamma  87.33714
_cell_volume       160.76374
_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 0.00000 0.00000 0.00000 1.00000
  C1 C 0.89951 0.52701 0.09179 1.00000
  C2 C 0.10049 0.47299 0.90821 1.00000
  N1 N 0.71398 0.95768 0.73220 1.00000
  N2 N 0.28602 0.04232 0.26780 1.00000
  O1 O 0.82263 0.75588 0.15834 1.00000
  O2 O 0.17737 0.24412 0.84166 1.00000
  O3 O 0.17287 0.66121 0.83779 1.00000
  O4 O 0.82713 0.33879 0.16221 1.00000
  O5 O 0.63022 0.76200 0.63465 1.00000
  O6 O 0.36978 0.23800 0.36535 1.00000
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