H5NO5
Alexandria ALEXAlex-ID: agm006236359 · Space group: P2_1/c (#14)
Basic Information
Formula
H5NO5
Alex-ID
agm006236359
Elements
3
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
860.82
ų
Cell a
13.0406
Å
Cell b
6.8717
Å
Cell c
11.0522
Å
α angle
60.36
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H5NO5
H
40.00 · 45.5%
N
8.00 · 9.1%
O
40.00 · 45.5%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-1.2138
eV/atom
Corrected total energy
-498.3498
eV
Raw total energy
-470.2582
eV
Electronic Structure
Indirect band gap
3.5659
eV
Direct band gap
3.5659
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4850
μB
Additional Information
Prototype ID
AB5C5_13_spg14
Decomposition
H7NO6 H3NO4
Computed at
2024-11-06 20:17:32
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: agm006236359).
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 agm006236359
data_agm006236359
_cell_length_a 13.04055
_cell_length_b 6.87175
_cell_length_c 11.05216
_cell_angle_alpha 60.36212
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 860.82392
_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 0.76988 0.27833 0.96103 1.00000
H2 H 0.04204 0.11506 0.73588 1.00000
H3 H 0.45796 0.11506 0.23588 1.00000
H4 H 0.54204 0.88494 0.76412 1.00000
H5 H 0.26988 0.72167 0.53897 1.00000
H6 H 0.23012 0.72167 0.03897 1.00000
H7 H 0.73012 0.27833 0.46103 1.00000
H8 H 0.84437 0.45734 0.83783 1.00000
H9 H 0.34437 0.54266 0.66217 1.00000
H10 H 0.15563 0.54266 0.16217 1.00000
H11 H 0.65563 0.45734 0.33783 1.00000
H12 H 0.66170 0.57886 0.59789 1.00000
H13 H 0.16170 0.42114 0.90211 1.00000
H14 H 0.33830 0.42114 0.40211 1.00000
H15 H 0.83830 0.57886 0.09789 1.00000
H16 H 0.70803 0.42460 0.76973 1.00000
H17 H 0.20803 0.57540 0.73027 1.00000
H18 H 0.29197 0.57540 0.23027 1.00000
H19 H 0.79197 0.42460 0.26973 1.00000
H20 H 0.58112 0.41587 0.71985 1.00000
H21 H 0.08112 0.58413 0.78015 1.00000
H22 H 0.41888 0.58413 0.28015 1.00000
H23 H 0.91888 0.41587 0.21985 1.00000
H24 H 0.82721 0.91672 0.22842 1.00000
H25 H 0.95796 0.88494 0.26412 1.00000
H26 H 0.67279 0.91672 0.72842 1.00000
H27 H 0.17279 0.08328 0.77158 1.00000
H28 H 0.32721 0.08328 0.27158 1.00000
H29 H 0.20920 0.07612 0.40010 1.00000
H30 H 0.29080 0.07612 0.90010 1.00000
H31 H 0.79080 0.92388 0.59990 1.00000
H32 H 0.68377 0.06041 0.17564 1.00000
H33 H 0.18377 0.93959 0.32436 1.00000
H34 H 0.31623 0.93959 0.82436 1.00000
H35 H 0.81623 0.06041 0.67564 1.00000
H36 H 0.87351 0.79941 0.39726 1.00000
H37 H 0.37351 0.20059 0.10274 1.00000
H38 H 0.12649 0.20059 0.60274 1.00000
H39 H 0.62649 0.79941 0.89726 1.00000
H40 H 0.70920 0.92388 0.09990 1.00000
N1 N 0.57766 0.88565 0.40175 1.00000
N2 N 0.07766 0.11435 0.09825 1.00000
N3 N 0.42234 0.11435 0.59825 1.00000
N4 N 0.92234 0.88565 0.90175 1.00000
N5 N 0.95510 0.69886 0.60710 1.00000
N6 N 0.45510 0.30113 0.89290 1.00000
N7 N 0.04490 0.30113 0.39290 1.00000
N8 N 0.54490 0.69886 0.10710 1.00000
O1 O 0.77270 0.41570 0.86842 1.00000
O2 O 0.27270 0.58430 0.63158 1.00000
O3 O 0.22730 0.58430 0.13158 1.00000
O4 O 0.65579 0.43195 0.68892 1.00000
O5 O 0.15579 0.56805 0.81108 1.00000
O6 O 0.34421 0.56805 0.31108 1.00000
O7 O 0.84421 0.43195 0.18892 1.00000
O8 O 0.49797 0.80176 0.46928 1.00000
O9 O 0.99797 0.19824 0.03072 1.00000
O10 O 0.50203 0.19824 0.53072 1.00000
O11 O 0.00203 0.80176 0.96928 1.00000
O12 O 0.66617 0.81157 0.45064 1.00000
O13 O 0.16617 0.18843 0.04936 1.00000
O14 O 0.33383 0.18843 0.54936 1.00000
O15 O 0.83383 0.81157 0.95064 1.00000
O16 O 0.57276 0.05404 0.27683 1.00000
O17 O 0.07276 0.94596 0.22317 1.00000
O18 O 0.42724 0.94596 0.72317 1.00000
O19 O 0.92724 0.05404 0.77683 1.00000
O20 O 0.73982 0.03061 0.12574 1.00000
O21 O 0.23982 0.96939 0.37426 1.00000
O22 O 0.26018 0.96939 0.87426 1.00000
O23 O 0.76018 0.03061 0.62574 1.00000
O24 O 0.88517 0.82543 0.29827 1.00000
O25 O 0.38517 0.17457 0.20173 1.00000
O26 O 0.11483 0.17457 0.70173 1.00000
O27 O 0.61483 0.82543 0.79827 1.00000
O28 O 0.03248 0.73729 0.53395 1.00000
O29 O 0.53248 0.26271 0.96605 1.00000
O30 O 0.96752 0.26271 0.46605 1.00000
O31 O 0.46752 0.73729 0.03395 1.00000
O32 O 0.86435 0.74373 0.55276 1.00000
O33 O 0.36435 0.25627 0.94724 1.00000
O34 O 0.13565 0.25627 0.44724 1.00000
O35 O 0.63565 0.74373 0.05276 1.00000
O36 O 0.96127 0.61316 0.73958 1.00000
O37 O 0.46127 0.38684 0.76042 1.00000
O38 O 0.03873 0.38684 0.26042 1.00000
O39 O 0.53873 0.61316 0.23958 1.00000
O40 O 0.72730 0.41570 0.36842 1.00000
