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CuH10Se2(NO5)2

Alexandria ALEX

Alex-ID: agm005280125 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CuH10Se2(NO5)2
Alex-ID
agm005280125
Elements
5
Sites
25
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.15
ų
Cell a
5.2006
Å
Cell b
7.5528
Å
Cell c
8.2139
Å
α angle
102.15
°
β angle
111.15
°
γ angle
86.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH10Se2(NO5)2
Cu
1.00 · 4.0%
H
10.00 · 40.0%
Se
2.00 · 8.0%
N
2.00 · 8.0%
O
10.00 · 40.0%

Energy & Stability

Energy above hull
0.2325
eV/atom
Formation energy
-0.9559
eV/atom
Corrected total energy
-132.9235
eV
Raw total energy
-125.9006
eV

Electronic Structure

Indirect band gap
0.3183
eV
Direct band gap
0.3189
eV
DOS at Fermi level
2.1185
Total magnetisation
1.1217
μB

Additional Information

Prototype ID

AB2C2D10E10_6_spg2

Decomposition

CuH2(SeO3)2 H2O N2

Computed at

2023-05-10 08:04:57.821523

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: agm005280125).

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 agm005280125
data_agm005280125
_cell_length_a     5.20057
_cell_length_b     7.55277
_cell_length_c     8.21389
_cell_angle_alpha  102.14909
_cell_angle_beta   111.14525
_cell_angle_gamma  86.17375
_cell_volume       294.15404
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.30737 0.20662 0.43165 1.00000
  H2 H 0.69263 0.79338 0.56835 1.00000
  H3 H 0.05658 0.08377 0.25753 1.00000
  H4 H 0.94342 0.91623 0.74247 1.00000
  H5 H 0.97413 0.21399 0.42570 1.00000
  H6 H 0.02587 0.78601 0.57430 1.00000
  H7 H 0.06457 0.31580 0.28824 1.00000
  H8 H 0.93543 0.68420 0.71176 1.00000
  H9 H 0.30755 0.23623 0.00366 1.00000
  H10 H 0.69245 0.76377 0.99634 1.00000
  Se1 Se 0.18194 0.70075 0.24707 1.00000
  Se2 Se 0.81806 0.29925 0.75293 1.00000
  N1 N 0.10064 0.20531 0.35109 1.00000
  N2 N 0.89936 0.79469 0.64891 1.00000
  O1 O 0.00122 0.85247 0.12963 1.00000
  O2 O 0.99878 0.14753 0.87037 1.00000
  O3 O 0.29339 0.78701 0.46461 1.00000
  O4 O 0.70661 0.21299 0.53539 1.00000
  O5 O 0.00180 0.50958 0.18962 1.00000
  O6 O 0.99820 0.49042 0.81038 1.00000
  O7 O 0.49156 0.65906 0.21034 1.00000
  O8 O 0.50844 0.34094 0.78966 1.00000
  O9 O 0.47898 0.30646 0.09065 1.00000
  O10 O 0.52102 0.69354 0.90935 1.00000
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