CuH14C2N10(ClO3)2
Alexandria ALEXAlex-ID: agm005223462 · Space group: P2_1/c (#14)
Basic Information
Formula
CuH14C2N10(ClO3)2
Alex-ID
agm005223462
Elements
6
Sites
70
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
732.04
ų
Cell a
7.9554
Å
Cell b
13.0027
Å
Cell c
7.8758
Å
α angle
90.00
°
β angle
116.03
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuH14C2N10(ClO3)2
Cu
2.00 · 2.9%
H
28.00 · 40.0%
C
4.00 · 5.7%
N
20.00 · 28.6%
Cl
4.00 · 5.7%
O
12.00 · 17.1%
Energy & Stability
Energy above hull
0.2419
eV/atom
Formation energy
-0.6593
eV/atom
Corrected total energy
-405.6400
eV
Raw total energy
-397.2125
eV
Electronic Structure
Indirect band gap
0.9066
eV
Direct band gap
0.9091
eV
DOS at Fermi level
-0.2789
Total magnetisation
1.9088
μB
Additional Information
Prototype ID
AB2C2D6E10F14_0_spg14
Decomposition
H4NCl H5CNO3 Cu(NCl)2 Cu N2
Computed at
2024-10-04 15:35:39
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: agm005223462).
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 agm005223462
data_agm005223462
_cell_length_a 7.95543
_cell_length_b 13.00267
_cell_length_c 7.87579
_cell_angle_alpha 90.00000
_cell_angle_beta 116.03170
_cell_angle_gamma 90.00000
_cell_volume 732.03735
_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 0.50000 0.50000 1.00000
Cu2 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.27098 0.44776 0.08921 1.00000
H2 H 0.72902 0.94776 0.41079 1.00000
H3 H 0.72902 0.55224 0.91079 1.00000
H4 H 0.27098 0.05224 0.58921 1.00000
H5 H 0.25862 0.64016 0.64820 1.00000
H6 H 0.74138 0.14016 0.85180 1.00000
H7 H 0.74138 0.35984 0.35180 1.00000
H8 H 0.25862 0.85984 0.14820 1.00000
H9 H 0.07926 0.68268 0.45474 1.00000
H10 H 0.92074 0.18268 0.04526 1.00000
H11 H 0.92074 0.31732 0.54526 1.00000
H12 H 0.07926 0.81732 0.95474 1.00000
H13 H 0.42367 0.55211 0.19719 1.00000
H14 H 0.57633 0.05211 0.30281 1.00000
H15 H 0.57633 0.44789 0.80281 1.00000
H16 H 0.42367 0.94789 0.69719 1.00000
H17 H 0.34306 0.66449 0.38881 1.00000
H18 H 0.65694 0.16449 0.11119 1.00000
H19 H 0.65694 0.33551 0.61119 1.00000
H20 H 0.34306 0.83551 0.88881 1.00000
H21 H 0.46105 0.19743 0.53498 1.00000
H22 H 0.53895 0.69743 0.96502 1.00000
H23 H 0.53895 0.80257 0.46502 1.00000
H24 H 0.46105 0.30257 0.03498 1.00000
H25 H 0.44388 0.27267 0.68536 1.00000
H26 H 0.55612 0.77267 0.81464 1.00000
H27 H 0.55612 0.72733 0.31464 1.00000
H28 H 0.44388 0.22733 0.18536 1.00000
C1 C 0.22259 0.52093 0.29030 1.00000
C2 C 0.77741 0.02093 0.20970 1.00000
C3 C 0.77741 0.47907 0.70970 1.00000
C4 C 0.22259 0.97907 0.79030 1.00000
N1 N 0.16549 0.61993 0.51227 1.00000
N2 N 0.83451 0.11993 0.98773 1.00000
N3 N 0.83451 0.38007 0.48773 1.00000
N4 N 0.16549 0.88007 0.01227 1.00000
N5 N 0.26755 0.60226 0.40692 1.00000
N6 N 0.73245 0.10226 0.09308 1.00000
N7 N 0.73245 0.39774 0.59308 1.00000
N8 N 0.26755 0.89774 0.90692 1.00000
N9 N 0.30941 0.50798 0.18149 1.00000
N10 N 0.69059 0.00798 0.31851 1.00000
N11 N 0.69059 0.49202 0.81851 1.00000
N12 N 0.30941 0.99202 0.68149 1.00000
N13 N 0.09001 0.45697 0.30240 1.00000
N14 N 0.90999 0.95697 0.19760 1.00000
N15 N 0.90999 0.54303 0.69760 1.00000
N16 N 0.09001 0.04303 0.80240 1.00000
N17 N 0.03510 0.37100 0.19271 1.00000
N18 N 0.96490 0.87100 0.30729 1.00000
N19 N 0.96490 0.62900 0.80729 1.00000
N20 N 0.03510 0.12900 0.69271 1.00000
Cl1 Cl 0.68431 0.61284 0.21613 1.00000
Cl2 Cl 0.31569 0.11284 0.28387 1.00000
Cl3 Cl 0.31569 0.38716 0.78387 1.00000
Cl4 Cl 0.68431 0.88716 0.71613 1.00000
O1 O 0.93042 0.31116 0.22539 1.00000
O2 O 0.06958 0.81116 0.27461 1.00000
O3 O 0.06958 0.68884 0.77461 1.00000
O4 O 0.93042 0.18884 0.72539 1.00000
O5 O 0.08399 0.35376 0.06436 1.00000
O6 O 0.91601 0.85376 0.43564 1.00000
O7 O 0.91601 0.64624 0.93564 1.00000
O8 O 0.08399 0.14624 0.56436 1.00000
O9 O 0.53610 0.23624 0.65331 1.00000
O10 O 0.46390 0.73624 0.84669 1.00000
O11 O 0.46390 0.76376 0.34669 1.00000
O12 O 0.53610 0.26376 0.15331 1.00000
