Navigation

HEAS Data Platform · Materials Science Database

CuH8C6(N3O)2

Alexandria ALEX

Alex-ID: agm005289922 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CuH8C6(N3O)2
Alex-ID
agm005289922
Elements
5
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.09
ų
Cell a
7.6298
Å
Cell b
7.6298
Å
Cell c
6.5601
Å
α angle
67.70
°
β angle
67.70
°
γ angle
56.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH8C6(N3O)2
Cu
1.00 · 4.3%
H
8.00 · 34.8%
C
6.00 · 26.1%
N
6.00 · 26.1%
O
2.00 · 8.7%

Energy & Stability

Energy above hull
0.3426
eV/atom
Formation energy
-0.2316
eV/atom
Corrected total energy
-148.3781
eV
Raw total energy
-146.9735
eV

Electronic Structure

Indirect band gap
0.8495
eV
Direct band gap
0.8596
eV
DOS at Fermi level
-0.2764
Total magnetisation
0.9589
μB

Additional Information

Prototype ID

AB2C6D6E8_2_spg12

Decomposition

H4CN2O H9C6N11 HCNO Cu C

Computed at

2023-05-09 09:23:44.672705

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: agm005289922).

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 agm005289922
data_agm005289922
_cell_length_a     7.62978
_cell_length_b     7.62978
_cell_length_c     6.56015
_cell_angle_alpha  67.69620
_cell_angle_beta   67.69620
_cell_angle_gamma  56.73607
_cell_volume       288.08968
_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
  H1 H 0.31906 0.07279 0.41363 1.00000
  H2 H 0.25893 0.25893 0.73393 1.00000
  H3 H 0.68094 0.92721 0.58637 1.00000
  H4 H 0.92721 0.68094 0.58637 1.00000
  H5 H 0.68127 0.68127 0.63004 1.00000
  H6 H 0.74107 0.74107 0.26607 1.00000
  H7 H 0.31873 0.31873 0.36996 1.00000
  H8 H 0.07279 0.31906 0.41363 1.00000
  C1 C 0.27202 0.58540 0.82125 1.00000
  C2 C 0.72798 0.41460 0.17875 1.00000
  C3 C 0.41460 0.72798 0.17875 1.00000
  C4 C 0.77178 0.77178 0.53731 1.00000
  C5 C 0.58540 0.27202 0.82125 1.00000
  C6 C 0.22822 0.22822 0.46269 1.00000
  N1 N 0.23487 0.84284 0.16251 1.00000
  N2 N 0.84284 0.23487 0.16251 1.00000
  N3 N 0.15716 0.76513 0.83749 1.00000
  N4 N 0.38852 0.38852 0.79420 1.00000
  N5 N 0.61148 0.61148 0.20580 1.00000
  N6 N 0.76513 0.15716 0.83749 1.00000
  O1 O 0.19391 0.19391 0.70205 1.00000
  O2 O 0.80609 0.80609 0.29795 1.00000
Get direct link