CuH11C5NO6
Alexandria ALEXAlex-ID: agm005257313 · Space group: C2/c (#15)
Basic Information
Formula
CuH11C5NO6
Alex-ID
agm005257313
Elements
5
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
472.41
ų
Cell a
8.3153
Å
Cell b
8.3153
Å
Cell c
9.1512
Å
α angle
61.10
°
β angle
61.10
°
γ angle
66.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuH11C5NO6
Cu
2.00 · 4.2%
H
22.00 · 45.8%
C
10.00 · 20.8%
N
2.00 · 4.2%
O
12.00 · 25.0%
Energy & Stability
Energy above hull
0.1992
eV/atom
Formation energy
-0.8345
eV/atom
Corrected total energy
-287.2900
eV
Raw total energy
-278.8625
eV
Electronic Structure
Indirect band gap
0.4412
eV
Direct band gap
0.5199
eV
DOS at Fermi level
-0.0399
Total magnetisation
2.0074
μB
Additional Information
Prototype ID
ABC5D6E11_2_spg15
Decomposition
H5CNO3 H2O Cu C
Computed at
2023-05-30 04:02:44.811293
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: agm005257313).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005257313
data_agm005257313
_cell_length_a 8.31529
_cell_length_b 8.31529
_cell_length_c 9.15120
_cell_angle_alpha 61.09561
_cell_angle_beta 61.09561
_cell_angle_gamma 66.00798
_cell_volume 472.40962
_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 0.50000 0.50000 1.00000
H1 H 0.44467 0.68403 0.74100 1.00000
H2 H 0.31597 0.55533 0.75900 1.00000
H3 H 0.55533 0.31597 0.25900 1.00000
H4 H 0.68403 0.44467 0.24100 1.00000
H5 H 0.26624 0.97482 0.57844 1.00000
H6 H 0.02518 0.73376 0.92156 1.00000
H7 H 0.73376 0.02518 0.42156 1.00000
H8 H 0.97482 0.26624 0.07844 1.00000
H9 H 0.14296 0.83421 0.58922 1.00000
H10 H 0.16579 0.85704 0.91078 1.00000
H11 H 0.85704 0.16579 0.41078 1.00000
H12 H 0.83421 0.14296 0.08922 1.00000
H13 H 0.39120 0.80578 0.46853 1.00000
H14 H 0.19422 0.60880 0.03147 1.00000
H15 H 0.60880 0.19422 0.53147 1.00000
H16 H 0.80578 0.39120 0.96853 1.00000
H17 H 0.33502 0.66498 0.25000 1.00000
H18 H 0.66498 0.33502 0.75000 1.00000
H19 H 0.19869 0.23834 0.21418 1.00000
H20 H 0.76166 0.80131 0.28582 1.00000
H21 H 0.80131 0.76166 0.78582 1.00000
H22 H 0.23834 0.19869 0.71418 1.00000
C1 C 0.33381 0.23806 0.21088 1.00000
C2 C 0.76194 0.66619 0.28912 1.00000
C3 C 0.66619 0.76194 0.78912 1.00000
C4 C 0.23806 0.33381 0.71088 1.00000
C5 C 0.21314 0.78686 0.25000 1.00000
C6 C 0.78686 0.21314 0.75000 1.00000
C7 C 0.27585 0.83628 0.58516 1.00000
C8 C 0.16372 0.72415 0.91484 1.00000
C9 C 0.72415 0.16372 0.41484 1.00000
C10 C 0.83628 0.27585 0.08516 1.00000
N1 N 0.31039 0.68961 0.75000 1.00000
N2 N 0.68961 0.31039 0.25000 1.00000
O1 O 0.24330 0.95232 0.16259 1.00000
O2 O 0.04768 0.75670 0.33741 1.00000
O3 O 0.75670 0.04768 0.83741 1.00000
O4 O 0.95232 0.24330 0.66259 1.00000
O5 O 0.48555 0.14084 0.12955 1.00000
O6 O 0.85916 0.51445 0.37045 1.00000
O7 O 0.51445 0.85916 0.87045 1.00000
O8 O 0.14084 0.48555 0.62955 1.00000
O9 O 0.33101 0.33206 0.28691 1.00000
O10 O 0.66794 0.66899 0.21309 1.00000
O11 O 0.66899 0.66794 0.71309 1.00000
O12 O 0.33206 0.33101 0.78691 1.00000
