CuH12(N5O4)2

Alexandria ALEX

Alex-ID: agm005265454 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CuH12(N5O4)2

Alex-ID

agm005265454

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

310.46

Å³

Cell a

6.8384

Cell b

7.5895

Cell c

7.6514

α angle

96.01

β angle

111.30

γ angle

117.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CuH12(N5O4)2

1.00 · 3.2%

12.00 · 38.7%

10.00 · 32.3%

8.00 · 25.8%

Energy & Stability

Energy above hull

0.3030

eV/atom

Formation energy

-0.6047

eV/atom

Corrected total energy

-180.9743

Raw total energy

-175.3560

Electronic Structure

Indirect band gap

0.9124

Direct band gap

0.9591

DOS at Fermi level

-0.1098

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB8C10D12_1_spg2

Decomposition

N2O CuN2O H2O N2

Computed at

2023-05-15 10:33:43.534298

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: agm005265454).

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 agm005265454
data_agm005265454
_cell_length_a     6.83845
_cell_length_b     7.58953
_cell_length_c     7.65136
_cell_angle_alpha  96.00862
_cell_angle_beta   111.29951
_cell_angle_gamma  117.34200
_cell_volume       310.46102
_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 0.00000 1.00000
  H1 H 0.94349 0.18945 0.75519 1.00000
  H2 H 0.70726 0.23464 0.10686 1.00000
  H3 H 0.00299 0.69599 0.75253 1.00000
  H4 H 0.82573 0.11788 0.02706 1.00000
  H5 H 0.14640 0.41448 0.74763 1.00000
  H6 H 0.05651 0.81055 0.24481 1.00000
  H7 H 0.99701 0.30401 0.24747 1.00000
  H8 H 0.29274 0.76536 0.89314 1.00000
  H9 H 0.85360 0.58552 0.25237 1.00000
  H10 H 0.23041 0.33314 0.93855 1.00000
  H11 H 0.17427 0.88212 0.97294 1.00000
  H12 H 0.76959 0.66686 0.06145 1.00000
  N1 N 0.08805 0.34162 0.84035 1.00000
  N2 N 0.41326 0.19170 0.59264 1.00000
  N3 N 0.91195 0.65838 0.15965 1.00000
  N4 N 0.86709 0.25993 0.10389 1.00000
  N5 N 0.34032 0.13026 0.38995 1.00000
  N6 N 0.65968 0.86974 0.61005 1.00000
  N7 N 0.58674 0.80830 0.40736 1.00000
  N8 N 0.13291 0.74007 0.89611 1.00000
  N9 N 0.49895 0.74084 0.67012 1.00000
  N10 N 0.50105 0.25916 0.32988 1.00000
  O1 O 0.40946 0.20437 0.14181 1.00000
  O2 O 0.71967 0.40677 0.44026 1.00000
  O3 O 0.43655 0.62299 0.29466 1.00000
  O4 O 0.56345 0.37701 0.70534 1.00000
  O5 O 0.28033 0.59323 0.55974 1.00000
  O6 O 0.70013 0.95676 0.35463 1.00000
  O7 O 0.59054 0.79563 0.85819 1.00000
  O8 O 0.29987 0.04324 0.64537 1.00000

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