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CuH11C6NO5

Alexandria ALEX

Alex-ID: agm005264526 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CuH11C6NO5
Alex-ID
agm005264526
Elements
5
Sites
96
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,017.28
ų
Cell a
9.2807
Å
Cell b
9.2807
Å
Cell c
15.0280
Å
α angle
65.26
°
β angle
65.26
°
γ angle
64.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH11C6NO5
Cu
4.00 · 4.2%
H
44.00 · 45.8%
C
24.00 · 25.0%
N
4.00 · 4.2%
O
20.00 · 20.8%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-0.7559
eV/atom
Corrected total energy
-584.1044
eV
Raw total energy
-570.0586
eV

Electronic Structure

Indirect band gap
0.3594
eV
Direct band gap
0.3648
eV
DOS at Fermi level
3.2413
Total magnetisation
4.0422
μB

Additional Information

Prototype ID

ABC5D6E11_3_spg15

Decomposition

H6C(NO)2 H2O Cu C

Computed at

2023-05-30 16:29:36.190294

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: agm005264526).

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 agm005264526
data_agm005264526
_cell_length_a     9.28065
_cell_length_b     9.28065
_cell_length_c     15.02797
_cell_angle_alpha  65.26391
_cell_angle_beta   65.26391
_cell_angle_gamma  64.80671
_cell_volume       1017.27972
_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 0.43105 0.73014 0.75145 1.00000
  Cu2 Cu 0.26986 0.56895 0.74855 1.00000
  Cu3 Cu 0.56895 0.26986 0.24855 1.00000
  Cu4 Cu 0.73014 0.43105 0.25145 1.00000
  H1 H 0.39733 0.09303 0.66534 1.00000
  H2 H 0.90697 0.60267 0.83466 1.00000
  H3 H 0.60267 0.90697 0.33466 1.00000
  H4 H 0.09303 0.39733 0.16534 1.00000
  H5 H 0.46524 0.24072 0.66937 1.00000
  H6 H 0.75928 0.53476 0.83063 1.00000
  H7 H 0.53476 0.75928 0.33063 1.00000
  H8 H 0.24072 0.46524 0.16937 1.00000
  H9 H 0.85769 0.47509 0.52256 1.00000
  H10 H 0.52491 0.14231 0.97744 1.00000
  H11 H 0.14231 0.52491 0.47744 1.00000
  H12 H 0.47509 0.85769 0.02256 1.00000
  H13 H 0.75418 0.33964 0.53345 1.00000
  H14 H 0.66036 0.24582 0.96655 1.00000
  H15 H 0.24582 0.66036 0.46655 1.00000
  H16 H 0.33964 0.75418 0.03345 1.00000
  H17 H 0.71771 0.54383 0.45055 1.00000
  H18 H 0.45617 0.28229 0.04945 1.00000
  H19 H 0.28229 0.45617 0.54945 1.00000
  H20 H 0.54383 0.71771 0.95055 1.00000
  H21 H 0.05496 0.13451 0.56732 1.00000
  H22 H 0.86549 0.94504 0.93268 1.00000
  H23 H 0.94504 0.86549 0.43268 1.00000
  H24 H 0.13451 0.05496 0.06732 1.00000
  H25 H 0.25872 0.12864 0.48284 1.00000
  H26 H 0.87136 0.74128 0.01716 1.00000
  H27 H 0.74128 0.87136 0.51716 1.00000
  H28 H 0.12864 0.25872 0.98284 1.00000
  H29 H 0.14472 0.01601 0.47970 1.00000
  H30 H 0.98399 0.85528 0.02030 1.00000
  H31 H 0.85528 0.98399 0.52030 1.00000
  H32 H 0.01601 0.14472 0.97970 1.00000
  H33 H 0.82437 0.97403 0.72250 1.00000
  H34 H 0.02597 0.17563 0.77750 1.00000
  H35 H 0.17563 0.02597 0.27750 1.00000
  H36 H 0.97403 0.82437 0.22250 1.00000
  H37 H 0.67440 0.17108 0.73632 1.00000
  H38 H 0.82892 0.32560 0.76368 1.00000
  H39 H 0.32560 0.82892 0.26368 1.00000
  H40 H 0.17108 0.67440 0.23632 1.00000
  H41 H 0.67720 0.98601 0.84269 1.00000
  H42 H 0.01399 0.32280 0.65731 1.00000
  H43 H 0.32280 0.01399 0.15731 1.00000
  H44 H 0.98601 0.67720 0.34269 1.00000
  C1 C 0.23958 0.90533 0.60988 1.00000
  C2 C 0.09467 0.76042 0.89012 1.00000
  C3 C 0.76042 0.09467 0.39012 1.00000
  C4 C 0.90533 0.23958 0.10988 1.00000
  C5 C 0.59869 0.53183 0.60915 1.00000
  C6 C 0.46817 0.40131 0.89085 1.00000
  C7 C 0.40131 0.46817 0.39085 1.00000
  C8 C 0.53183 0.59869 0.10915 1.00000
  C9 C 0.74156 0.46728 0.52486 1.00000
  C10 C 0.53272 0.25844 0.97514 1.00000
  C11 C 0.25844 0.53272 0.47514 1.00000
  C12 C 0.46728 0.74156 0.02486 1.00000
  C13 C 0.57962 0.99429 0.73440 1.00000
  C14 C 0.00571 0.42038 0.76560 1.00000
  C15 C 0.42038 0.00571 0.26560 1.00000
  C16 C 0.99429 0.57962 0.23440 1.00000
  C17 C 0.17209 0.05468 0.52894 1.00000
  C18 C 0.94532 0.82791 0.97106 1.00000
  C19 C 0.82791 0.94532 0.47106 1.00000
  C20 C 0.05468 0.17209 0.02894 1.00000
  C21 C 0.69511 0.03681 0.75979 1.00000
  C22 C 0.96319 0.30489 0.74021 1.00000
  C23 C 0.30489 0.96319 0.24021 1.00000
  C24 C 0.03681 0.69511 0.25979 1.00000
  N1 N 0.47769 0.11962 0.68191 1.00000
  N2 N 0.88038 0.52231 0.81809 1.00000
  N3 N 0.52231 0.88038 0.31809 1.00000
  N4 N 0.11962 0.47769 0.18191 1.00000
  O1 O 0.21071 0.77052 0.63076 1.00000
  O2 O 0.22948 0.78929 0.86924 1.00000
  O3 O 0.78929 0.22948 0.36924 1.00000
  O4 O 0.77052 0.21071 0.13076 1.00000
  O5 O 0.47844 0.46839 0.65150 1.00000
  O6 O 0.53161 0.52156 0.84850 1.00000
  O7 O 0.52156 0.53161 0.34850 1.00000
  O8 O 0.46839 0.47844 0.15150 1.00000
  O9 O 0.60540 0.64570 0.63219 1.00000
  O10 O 0.35430 0.39460 0.86781 1.00000
  O11 O 0.39460 0.35430 0.36781 1.00000
  O12 O 0.64570 0.60540 0.13219 1.00000
  O13 O 0.31941 0.92574 0.65360 1.00000
  O14 O 0.07426 0.68059 0.84640 1.00000
  O15 O 0.68059 0.07426 0.34640 1.00000
  O16 O 0.92574 0.31941 0.15360 1.00000
  O17 O 0.58497 0.84471 0.76165 1.00000
  O18 O 0.15529 0.41503 0.73835 1.00000
  O19 O 0.41503 0.15529 0.23835 1.00000
  O20 O 0.84471 0.58497 0.26165 1.00000
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