Cu2H10N4O17
Alexandria ALEXAlex-ID: agm005263120 · Space group: C2/c (#15)
Basic Information
Formula
Cu2H10N4O17
Alex-ID
agm005263120
Elements
4
Sites
66
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
681.29
ų
Cell a
4.9949
Å
Cell b
11.4919
Å
Cell c
12.4165
Å
α angle
86.22
°
β angle
78.40
°
γ angle
77.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cu2H10N4O17
Cu
4.00 · 6.1%
H
20.00 · 30.3%
N
8.00 · 12.1%
O
34.00 · 51.5%
Energy & Stability
Energy above hull
0.0098
eV/atom
Formation energy
-1.1074
eV/atom
Corrected total energy
-386.7244
eV
Raw total energy
-362.8465
eV
Electronic Structure
Indirect band gap
0.8086
eV
Direct band gap
0.8086
eV
DOS at Fermi level
-0.4383
Total magnetisation
4.2215
μB
Additional Information
Prototype ID
A2B4C10D17_3_spg15
Decomposition
CuH4(NO4)2 H2O
Computed at
2024-10-04 13:05:46
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: agm005263120).
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 agm005263120
data_agm005263120
_cell_length_a 4.99494
_cell_length_b 11.49189
_cell_length_c 12.41652
_cell_angle_alpha 86.22331
_cell_angle_beta 78.39631
_cell_angle_gamma 77.44805
_cell_volume 681.28934
_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 0.89460 0.73781 0.51071 1.00000
Cu2 Cu 0.85688 0.23781 0.01071 1.00000
Cu3 Cu 0.10540 0.26219 0.48929 1.00000
Cu4 Cu 0.14312 0.76219 0.98929 1.00000
H1 H 0.86880 0.88900 0.65072 1.00000
H2 H 0.59148 0.38900 0.15072 1.00000
H3 H 0.13120 0.11100 0.34928 1.00000
H4 H 0.40852 0.61100 0.84928 1.00000
H5 H 0.55507 0.87333 0.65761 1.00000
H6 H 0.91399 0.37333 0.15761 1.00000
H7 H 0.44493 0.12667 0.34239 1.00000
H8 H 0.08601 0.62667 0.84239 1.00000
H9 H 0.10110 0.56191 0.38520 1.00000
H10 H 0.95179 0.06191 0.88520 1.00000
H11 H 0.89890 0.43809 0.61480 1.00000
H12 H 0.04821 0.93809 0.11480 1.00000
H13 H 0.21265 0.67785 0.33069 1.00000
H14 H 0.77882 0.17785 0.83069 1.00000
H15 H 0.78735 0.32215 0.66931 1.00000
H16 H 0.22118 0.82215 0.16931 1.00000
H17 H 0.48602 0.19777 0.70729 1.00000
H18 H 0.60892 0.69777 0.20729 1.00000
H19 H 0.51398 0.80223 0.29271 1.00000
H20 H 0.39108 0.30223 0.79271 1.00000
N1 N 0.79549 0.94760 0.38697 1.00000
N2 N 0.86994 0.44760 0.88697 1.00000
N3 N 0.20451 0.05240 0.61303 1.00000
N4 N 0.13006 0.55240 0.11303 1.00000
N5 N 0.68419 0.89101 0.91238 1.00000
N6 N 0.51242 0.39101 0.41238 1.00000
N7 N 0.31581 0.10899 0.08762 1.00000
N8 N 0.48758 0.60899 0.58762 1.00000
O1 O 0.82377 0.04750 0.34361 1.00000
O2 O 0.78512 0.54750 0.84361 1.00000
O3 O 0.17623 0.95250 0.65639 1.00000
O4 O 0.21488 0.45250 0.15639 1.00000
O5 O 0.99755 0.88502 0.43031 1.00000
O6 O 0.68711 0.38502 0.93031 1.00000
O7 O 0.00245 0.11498 0.56969 1.00000
O8 O 0.31289 0.61498 0.06969 1.00000
O9 O 0.57814 0.90900 0.39036 1.00000
O10 O 0.12250 0.40900 0.89036 1.00000
O11 O 0.42186 0.09100 0.60964 1.00000
O12 O 0.87750 0.59100 0.10964 1.00000
O13 O 0.52787 0.97286 0.87181 1.00000
O14 O 0.62746 0.47286 0.37181 1.00000
O15 O 0.47213 0.02714 0.12819 1.00000
O16 O 0.37254 0.52714 0.62819 1.00000
O17 O 0.62084 0.79440 0.95043 1.00000
O18 O 0.63433 0.29440 0.45043 1.00000
O19 O 0.37916 0.20560 0.04957 1.00000
O20 O 0.36567 0.70560 0.54957 1.00000
O21 O 0.93747 0.90511 0.91669 1.00000
O22 O 0.24073 0.40511 0.41669 1.00000
O23 O 0.06253 0.09489 0.08331 1.00000
O24 O 0.75927 0.59489 0.58331 1.00000
O25 O 0.75212 0.82973 0.64884 1.00000
O26 O 0.76931 0.32973 0.14884 1.00000
O27 O 0.24788 0.17027 0.35116 1.00000
O28 O 0.23069 0.67027 0.85116 1.00000
O29 O 0.04385 0.64916 0.37251 1.00000
O30 O 0.93448 0.14916 0.87251 1.00000
O31 O 0.95615 0.35084 0.62749 1.00000
O32 O 0.06552 0.85084 0.12749 1.00000
O33 O 0.55560 0.25000 0.75000 1.00000
O34 O 0.44440 0.75000 0.25000 1.00000
