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Se2N3O8

Alexandria ALEX

Alex-ID: agm005239080 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Se2N3O8
Alex-ID
agm005239080
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
633.35
ų
Cell a
9.5967
Å
Cell b
9.5967
Å
Cell c
11.2362
Å
α angle
73.41
°
β angle
73.41
°
γ angle
39.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2N3O8
Se
4.00 · 15.4%
N
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
1.4027
eV/atom
Formation energy
0.4923
eV/atom
Corrected total energy
-128.2100
eV
Raw total energy
-116.9734
eV

Electronic Structure

Indirect band gap
1.5475
eV
Direct band gap
1.5484
eV
DOS at Fermi level
-0.0004
Total magnetisation
22.0000
μB

Additional Information

Prototype ID

A2B3C8_643_spg15

Decomposition

N2O NO2 SeO2

Computed at

2023-05-11 01:14:26.463859

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: agm005239080).

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 agm005239080
data_agm005239080
_cell_length_a     9.59666
_cell_length_b     9.59666
_cell_length_c     11.23624
_cell_angle_alpha  73.40803
_cell_angle_beta   73.40803
_cell_angle_gamma  39.97219
_cell_volume       633.34746
_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
  Se1 Se 0.10270 0.53901 0.91193 1.00000
  Se2 Se 0.89730 0.46099 0.08807 1.00000
  Se3 Se 0.46099 0.89730 0.58807 1.00000
  Se4 Se 0.53901 0.10270 0.41193 1.00000
  N1 N 0.77823 0.22177 0.75000 1.00000
  N2 N 0.22177 0.77823 0.25000 1.00000
  N3 N 0.04164 0.61683 0.61968 1.00000
  N4 N 0.95836 0.38317 0.38032 1.00000
  N5 N 0.38317 0.95836 0.88032 1.00000
  N6 N 0.61683 0.04164 0.11968 1.00000
  O1 O 0.92577 0.51716 0.91575 1.00000
  O2 O 0.07423 0.48284 0.08425 1.00000
  O3 O 0.48284 0.07423 0.58425 1.00000
  O4 O 0.51716 0.92577 0.41575 1.00000
  O5 O 0.34836 0.33182 0.85442 1.00000
  O6 O 0.65164 0.66818 0.14558 1.00000
  O7 O 0.66818 0.65164 0.64558 1.00000
  O8 O 0.33182 0.34836 0.35442 1.00000
  O9 O 0.97184 0.78847 0.87385 1.00000
  O10 O 0.02816 0.21153 0.12615 1.00000
  O11 O 0.21153 0.02816 0.62615 1.00000
  O12 O 0.78847 0.97184 0.37385 1.00000
  O13 O 0.40824 0.56779 0.98348 1.00000
  O14 O 0.59176 0.43221 0.01652 1.00000
  O15 O 0.43221 0.59176 0.51652 1.00000
  O16 O 0.56779 0.40824 0.48348 1.00000
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