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Cu2H3NO5

Alexandria ALEX

Alex-ID: agm005259669 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Cu2H3NO5
Alex-ID
agm005259669
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
234.85
ų
Cell a
6.1123
Å
Cell b
5.7337
Å
Cell c
6.8182
Å
α angle
79.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H3NO5
Cu
4.00 · 18.2%
H
6.00 · 27.3%
N
2.00 · 9.1%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.9935
eV/atom
Corrected total energy
-123.4231
eV
Raw total energy
-116.4002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
5.9153
Total magnetisation
3.4069
μB

Additional Information

Prototype ID

AB2C3D5_43_spg4

Decomposition

CuH4(NO4)2 CuO CuN2O H2O

Computed at

2023-05-08 22:21:47.561262

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: agm005259669).

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 agm005259669
data_agm005259669
_cell_length_a     6.11228
_cell_length_b     5.73367
_cell_length_c     6.81823
_cell_angle_alpha  79.37376
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.85238
_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 0.26338 0.50123 0.50102 1.00000
  Cu2 Cu 0.76338 0.49877 0.49898 1.00000
  Cu3 Cu 0.01308 0.99980 0.50788 1.00000
  Cu4 Cu 0.51308 0.00020 0.49212 1.00000
  H1 H 0.51944 0.40801 0.23300 1.00000
  H2 H 0.53010 0.63267 0.76574 1.00000
  H3 H 0.24702 0.01697 0.21165 1.00000
  H4 H 0.74702 0.98303 0.78835 1.00000
  H5 H 0.03010 0.36733 0.23426 1.00000
  H6 H 0.01944 0.59199 0.76700 1.00000
  N1 N 0.19212 0.20869 0.97263 1.00000
  N2 N 0.69212 0.79131 0.02737 1.00000
  O1 O 0.50931 0.34417 0.37979 1.00000
  O2 O 0.51692 0.65822 0.61572 1.00000
  O3 O 0.25782 0.92473 0.35091 1.00000
  O4 O 0.75782 0.07527 0.64909 1.00000
  O5 O 0.24990 0.18659 0.80066 1.00000
  O6 O 0.74990 0.81341 0.19934 1.00000
  O7 O 0.01692 0.34178 0.38428 1.00000
  O8 O 0.00931 0.65583 0.62021 1.00000
  O9 O 0.08027 0.39340 0.98871 1.00000
  O10 O 0.58027 0.60660 0.01129 1.00000
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