CuH11C4(NO5)2
Alexandria ALEXAlex-ID: agm005227780 · Space group: P-1 (#2)
Basic Information
Formula
CuH11C4(NO5)2
Alex-ID
agm005227780
Elements
5
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
593.66
ų
Cell a
7.6559
Å
Cell b
8.9874
Å
Cell c
9.9910
Å
α angle
118.14
°
β angle
99.38
°
γ angle
91.62
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuH11C4(NO5)2
Cu
2.00 · 3.6%
H
22.00 · 39.3%
C
8.00 · 14.3%
N
4.00 · 7.1%
O
20.00 · 35.7%
Energy & Stability
Energy above hull
0.1303
eV/atom
Formation energy
-1.1585
eV/atom
Corrected total energy
-349.2379
eV
Raw total energy
-335.1921
eV
Electronic Structure
Indirect band gap
0.8944
eV
Direct band gap
0.8977
eV
DOS at Fermi level
-0.3993
Total magnetisation
0.1936
μB
Additional Information
Prototype ID
AB2C4D10E11_1_spg2
Decomposition
H5CNO3 CO2 H2O Cu C
Computed at
2023-05-30 15:13:57.390810
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: agm005227780).
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 agm005227780
data_agm005227780
_cell_length_a 7.65588
_cell_length_b 8.98744
_cell_length_c 9.99096
_cell_angle_alpha 118.14476
_cell_angle_beta 99.38256
_cell_angle_gamma 91.62182
_cell_volume 593.66250
_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
Cu2 Cu 0.50000 0.00000 0.50000 1.00000
H1 H 0.35588 0.78688 0.68033 1.00000
H2 H 0.64412 0.21312 0.31967 1.00000
H3 H 0.23188 0.36891 0.35776 1.00000
H4 H 0.76812 0.63109 0.64224 1.00000
H5 H 0.05875 0.35750 0.43254 1.00000
H6 H 0.94125 0.64250 0.56746 1.00000
H7 H 0.26126 0.35072 0.51690 1.00000
H8 H 0.73874 0.64928 0.48310 1.00000
H9 H 0.22628 0.61082 0.55470 1.00000
H10 H 0.77372 0.38918 0.44530 1.00000
H11 H 0.24964 0.40540 0.90315 1.00000
H12 H 0.75036 0.59460 0.09685 1.00000
H13 H 0.41306 0.29524 0.93389 1.00000
H14 H 0.58694 0.70476 0.06611 1.00000
H15 H 0.19828 0.19718 0.85864 1.00000
H16 H 0.80172 0.80282 0.14136 1.00000
H17 H 0.26406 0.35816 0.04663 1.00000
H18 H 0.73594 0.64184 0.95337 1.00000
H19 H 0.03365 0.99061 0.31556 1.00000
H20 H 0.96635 0.00939 0.68444 1.00000
H21 H 0.87444 0.10092 0.31063 1.00000
H22 H 0.12556 0.89908 0.68937 1.00000
C1 C 0.66381 0.02358 0.89950 1.00000
C2 C 0.33619 0.97642 0.10050 1.00000
C3 C 0.75873 0.20624 0.99483 1.00000
C4 C 0.24127 0.79376 0.00517 1.00000
C5 C 0.60216 0.33315 0.66990 1.00000
C6 C 0.39784 0.66685 0.33010 1.00000
C7 C 0.77009 0.24646 0.67593 1.00000
C8 C 0.22991 0.75354 0.32407 1.00000
N1 N 0.18984 0.40559 0.45974 1.00000
N2 N 0.81016 0.59441 0.54026 1.00000
N3 N 0.28010 0.31322 0.93379 1.00000
N4 N 0.71990 0.68678 0.06621 1.00000
O1 O 0.76453 0.90785 0.89648 1.00000
O2 O 0.23547 0.09215 0.10352 1.00000
O3 O 0.92534 0.21567 0.05538 1.00000
O4 O 0.07466 0.78433 0.94462 1.00000
O5 O 0.50644 0.99231 0.83209 1.00000
O6 O 0.49356 0.00769 0.16791 1.00000
O7 O 0.68073 0.33006 0.00915 1.00000
O8 O 0.31927 0.66994 0.99085 1.00000
O9 O 0.45591 0.22627 0.59235 1.00000
O10 O 0.54409 0.77373 0.40765 1.00000
O11 O 0.73802 0.07864 0.60420 1.00000
O12 O 0.26198 0.92136 0.39580 1.00000
O13 O 0.60150 0.48835 0.73639 1.00000
O14 O 0.39850 0.51165 0.26361 1.00000
O15 O 0.91803 0.32419 0.74718 1.00000
O16 O 0.08197 0.67581 0.25282 1.00000
O17 O 0.93226 0.99837 0.24624 1.00000
O18 O 0.06774 0.00163 0.75376 1.00000
O19 O 0.24467 0.74222 0.60251 1.00000
O20 O 0.75533 0.25778 0.39749 1.00000
