H13Se2N3O8
Alexandria ALEXAlex-ID: agm005267150 · Space group: Cc (#9)
Basic Information
Formula
H13Se2N3O8
Alex-ID
agm005267150
Elements
4
Sites
52
Space group
Cc (#9)
Crystal system
monoclinic
Volume
523.92
ų
Cell a
6.2045
Å
Cell b
6.2045
Å
Cell c
16.2437
Å
α angle
79.55
°
β angle
79.55
°
γ angle
58.94
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H13Se2N3O8
H
26.00 · 50.0%
Se
4.00 · 7.7%
N
6.00 · 11.5%
O
16.00 · 30.8%
Energy & Stability
Energy above hull
0.1517
eV/atom
Formation energy
-0.9954
eV/atom
Corrected total energy
-277.0043
eV
Raw total energy
-265.7677
eV
Electronic Structure
Indirect band gap
3.5207
eV
Direct band gap
3.6203
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3072
μB
Additional Information
Prototype ID
A2B3C8D13_4_spg9
Decomposition
SeN SeO2 H2O N2
Computed at
2023-06-10 07:17:18.397549
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: agm005267150).
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 agm005267150
data_agm005267150
_cell_length_a 6.20451
_cell_length_b 6.20451
_cell_length_c 16.24375
_cell_angle_alpha 79.55065
_cell_angle_beta 79.55065
_cell_angle_gamma 58.94220
_cell_volume 523.92392
_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
H1 H 0.28654 0.77928 0.24732 1.00000
H2 H 0.77928 0.28654 0.74732 1.00000
H3 H 0.33830 0.74617 0.69999 1.00000
H4 H 0.74617 0.33830 0.19999 1.00000
H5 H 0.28952 0.85099 0.79428 1.00000
H6 H 0.85099 0.28952 0.29428 1.00000
H7 H 0.04001 0.88325 0.75072 1.00000
H8 H 0.88325 0.04001 0.25072 1.00000
H9 H 0.26292 0.59849 0.79101 1.00000
H10 H 0.59849 0.26292 0.29101 1.00000
H11 H 0.73419 0.21720 0.55294 1.00000
H12 H 0.21720 0.73419 0.05294 1.00000
H13 H 0.54869 0.22995 0.48310 1.00000
H14 H 0.22995 0.54869 0.98310 1.00000
H15 H 0.60823 0.02267 0.57092 1.00000
H16 H 0.02267 0.60823 0.07092 1.00000
H17 H 0.41399 0.33781 0.57747 1.00000
H18 H 0.33781 0.41399 0.07747 1.00000
H19 H 0.24052 0.81145 0.44253 1.00000
H20 H 0.81145 0.24052 0.94253 1.00000
H21 H 0.36095 0.01283 0.42203 1.00000
H22 H 0.01283 0.36095 0.92203 1.00000
H23 H 0.43154 0.80178 0.50913 1.00000
H24 H 0.80178 0.43154 0.00913 1.00000
H25 H 0.55938 0.69880 0.41394 1.00000
H26 H 0.69880 0.55938 0.91394 1.00000
Se1 Se 0.07756 0.55187 0.36139 1.00000
Se2 Se 0.55187 0.07756 0.86139 1.00000
Se3 Se 0.89896 0.49039 0.63039 1.00000
Se4 Se 0.49039 0.89896 0.13039 1.00000
N1 N 0.23132 0.77123 0.75787 1.00000
N2 N 0.77123 0.23132 0.25787 1.00000
N3 N 0.57839 0.20215 0.54571 1.00000
N4 N 0.20215 0.57839 0.04571 1.00000
N5 N 0.39585 0.83121 0.44715 1.00000
N6 N 0.83121 0.39585 0.94715 1.00000
O1 O 0.86476 0.45893 0.37015 1.00000
O2 O 0.45893 0.86476 0.87015 1.00000
O3 O 0.10833 0.67755 0.26105 1.00000
O4 O 0.67755 0.10833 0.76105 1.00000
O5 O 0.98572 0.77321 0.42526 1.00000
O6 O 0.77321 0.98572 0.92526 1.00000
O7 O 0.36296 0.30187 0.38193 1.00000
O8 O 0.30187 0.36296 0.88193 1.00000
O9 O 0.11126 0.58003 0.62089 1.00000
O10 O 0.58003 0.11126 0.12089 1.00000
O11 O 0.86815 0.39533 0.73862 1.00000
O12 O 0.39533 0.86815 0.23862 1.00000
O13 O 0.60973 0.72807 0.60972 1.00000
O14 O 0.72807 0.60973 0.10972 1.00000
O15 O 0.98909 0.24402 0.57947 1.00000
O16 O 0.24402 0.98909 0.07947 1.00000
