H8Se2N2O5
Alexandria ALEXAlex-ID: agm005231079 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
H8Se2N2O5
Alex-ID
agm005231079
Elements
4
Sites
68
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
762.94
ų
Cell a
7.2764
Å
Cell b
7.7476
Å
Cell c
13.5335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H8Se2N2O5
H
32.00 · 47.1%
Se
8.00 · 11.8%
N
8.00 · 11.8%
O
20.00 · 29.4%
Energy & Stability
Energy above hull
0.1038
eV/atom
Formation energy
-0.9929
eV/atom
Corrected total energy
-361.8998
eV
Raw total energy
-347.8540
eV
Electronic Structure
Indirect band gap
3.6763
eV
Direct band gap
3.6869
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C5D8_5_spg19
Decomposition
SeN SeO2 H2O N2
Computed at
2024-10-05 13:03:17
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: agm005231079).
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 agm005231079
data_agm005231079
_cell_length_a 7.27636
_cell_length_b 7.74760
_cell_length_c 13.53347
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 762.93985
_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 0.19714 0.63057 0.95215 1.00000
H2 H 0.69714 0.86943 0.04785 1.00000
H3 H 0.80286 0.13057 0.54785 1.00000
H4 H 0.30286 0.36943 0.45215 1.00000
H5 H 0.12972 0.64310 0.07520 1.00000
H6 H 0.62972 0.85690 0.92480 1.00000
H7 H 0.87028 0.14310 0.42480 1.00000
H8 H 0.37028 0.35690 0.57520 1.00000
H9 H 0.06554 0.79541 0.98956 1.00000
H10 H 0.56554 0.70459 0.01044 1.00000
H11 H 0.93446 0.29541 0.51044 1.00000
H12 H 0.43446 0.20459 0.48956 1.00000
H13 H 0.97827 0.58845 0.98266 1.00000
H14 H 0.47827 0.91155 0.01734 1.00000
H15 H 0.02173 0.08845 0.51734 1.00000
H16 H 0.52173 0.41155 0.48266 1.00000
H17 H 0.63332 0.26839 0.25726 1.00000
H18 H 0.13332 0.23161 0.74274 1.00000
H19 H 0.36668 0.76839 0.24274 1.00000
H20 H 0.86668 0.73161 0.75726 1.00000
H21 H 0.60862 0.47140 0.29595 1.00000
H22 H 0.10862 0.02860 0.70405 1.00000
H23 H 0.39138 0.97140 0.20405 1.00000
H24 H 0.89138 0.52860 0.79595 1.00000
H25 H 0.55357 0.42063 0.17452 1.00000
H26 H 0.05357 0.07937 0.82548 1.00000
H27 H 0.44643 0.92063 0.32548 1.00000
H28 H 0.94643 0.57937 0.67452 1.00000
H29 H 0.41686 0.35947 0.27127 1.00000
H30 H 0.91686 0.14053 0.72873 1.00000
H31 H 0.58314 0.85947 0.22873 1.00000
H32 H 0.08314 0.64053 0.77127 1.00000
Se1 Se 0.14874 0.16518 0.02817 1.00000
Se2 Se 0.64874 0.33482 0.97183 1.00000
Se3 Se 0.85126 0.66518 0.47183 1.00000
Se4 Se 0.35126 0.83482 0.52817 1.00000
Se5 Se 0.94530 0.00663 0.22433 1.00000
Se6 Se 0.44530 0.49337 0.77567 1.00000
Se7 Se 0.05470 0.50663 0.27567 1.00000
Se8 Se 0.55470 0.99337 0.72433 1.00000
N1 N 0.09208 0.66363 0.00128 1.00000
N2 N 0.59208 0.83637 0.99872 1.00000
N3 N 0.90792 0.16363 0.49872 1.00000
N4 N 0.40792 0.33637 0.50128 1.00000
N5 N 0.55251 0.37935 0.24849 1.00000
N6 N 0.05251 0.12065 0.75151 1.00000
N7 N 0.44749 0.87935 0.25151 1.00000
N8 N 0.94749 0.62065 0.74849 1.00000
O1 O 0.32371 0.06165 0.08603 1.00000
O2 O 0.82371 0.43835 0.91397 1.00000
O3 O 0.67629 0.56165 0.41397 1.00000
O4 O 0.17629 0.93835 0.58603 1.00000
O5 O 0.05831 0.01546 0.95108 1.00000
O6 O 0.55831 0.48454 0.04892 1.00000
O7 O 0.94169 0.51546 0.54892 1.00000
O8 O 0.44169 0.98454 0.45108 1.00000
O9 O 0.97012 0.18149 0.12677 1.00000
O10 O 0.47012 0.31851 0.87323 1.00000
O11 O 0.02988 0.68149 0.37323 1.00000
O12 O 0.52988 0.81851 0.62677 1.00000
O13 O 0.80186 0.11767 0.29940 1.00000
O14 O 0.30186 0.38233 0.70060 1.00000
O15 O 0.19814 0.61767 0.20060 1.00000
O16 O 0.69814 0.88233 0.79940 1.00000
O17 O 0.80855 0.86318 0.16612 1.00000
O18 O 0.30855 0.63682 0.83388 1.00000
O19 O 0.19145 0.36318 0.33388 1.00000
O20 O 0.69145 0.13682 0.66612 1.00000
