Navigation

HEAS Data Platform · Materials Science Database

Cu2Se2NO10

Alexandria ALEX

Alex-ID: agm005287121 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cu2Se2NO10
Alex-ID
agm005287121
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.99
ų
Cell a
5.7649
Å
Cell b
5.7649
Å
Cell c
8.3178
Å
α angle
63.76
°
β angle
63.76
°
γ angle
64.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Se2NO10
Cu
2.00 · 13.3%
Se
2.00 · 13.3%
N
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.6130
eV/atom
Formation energy
-0.3758
eV/atom
Corrected total energy
-78.4730
eV
Raw total energy
-71.4501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.9896
Total magnetisation
3.7925
μB

Additional Information

Prototype ID

AB2C2D10_2_spg12

Decomposition

CuSeO4 Cu(NO3)2 SeO2

Computed at

2023-05-06 23:13:43.530013

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: agm005287121).

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 agm005287121
data_agm005287121
_cell_length_a     5.76487
_cell_length_b     5.76487
_cell_length_c     8.31785
_cell_angle_alpha  63.75721
_cell_angle_beta   63.75721
_cell_angle_gamma  64.73020
_cell_volume       212.99004
_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 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.92466 0.92466 0.28710 1.00000
  Se2 Se 0.07534 0.07534 0.71290 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  O1 O 0.82939 0.82939 0.16893 1.00000
  O2 O 0.17061 0.17061 0.83107 1.00000
  O3 O 0.80998 0.80998 0.51593 1.00000
  O4 O 0.19002 0.19002 0.48407 1.00000
  O5 O 0.81489 0.27518 0.22358 1.00000
  O6 O 0.27518 0.81489 0.22358 1.00000
  O7 O 0.18511 0.72482 0.77642 1.00000
  O8 O 0.72482 0.18511 0.77642 1.00000
  O9 O 0.31514 0.31514 0.05219 1.00000
  O10 O 0.68486 0.68486 0.94781 1.00000
Get direct link