H7NO6
Alexandria ALEXAlex-ID: agm005228214 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
H7NO6
Alex-ID
agm005228214
Elements
3
Sites
56
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
591.57
ų
Cell a
4.2484
Å
Cell b
8.6100
Å
Cell c
16.1727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H7NO6
H
28.00 · 50.0%
N
4.00 · 7.1%
O
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2568
eV/atom
Corrected total energy
-311.8993
eV
Raw total energy
-295.0443
eV
Electronic Structure
Indirect band gap
3.7508
eV
Direct band gap
3.7703
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2284
μB
Additional Information
Prototype ID
AB6C7_135_spg19
Decomposition
H7NO6
Computed at
2024-10-18 15:17:25
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: agm005228214).
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 agm005228214
data_agm005228214
_cell_length_a 4.24837
_cell_length_b 8.60996
_cell_length_c 16.17270
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 591.57001
_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 0.76989 0.48612 0.14008 1.00000
H2 H 0.58127 0.64480 0.11906 1.00000
H3 H 0.26989 0.01388 0.85992 1.00000
H4 H 0.08127 0.85520 0.88094 1.00000
H5 H 0.23011 0.98612 0.35992 1.00000
H6 H 0.41873 0.14480 0.38094 1.00000
H7 H 0.73011 0.51388 0.64008 1.00000
H8 H 0.91873 0.35520 0.61906 1.00000
H9 H 0.80839 0.59328 0.43632 1.00000
H10 H 0.70868 0.40407 0.41473 1.00000
H11 H 0.70386 0.46828 0.51549 1.00000
H12 H 0.30839 0.90672 0.56368 1.00000
H13 H 0.20868 0.09593 0.58527 1.00000
H14 H 0.20386 0.03172 0.48451 1.00000
H15 H 0.19161 0.09328 0.06368 1.00000
H16 H 0.29614 0.96828 0.98451 1.00000
H17 H 0.29132 0.90407 0.08527 1.00000
H18 H 0.69161 0.40672 0.93632 1.00000
H19 H 0.79614 0.53172 0.01549 1.00000
H20 H 0.79132 0.59593 0.91473 1.00000
H21 H 0.91601 0.19223 0.37116 1.00000
H22 H 0.72577 0.28477 0.30096 1.00000
H23 H 0.41601 0.30777 0.62884 1.00000
H24 H 0.22577 0.21523 0.69904 1.00000
H25 H 0.27423 0.78477 0.19904 1.00000
H26 H 0.08399 0.69223 0.12884 1.00000
H27 H 0.58399 0.80777 0.87116 1.00000
H28 H 0.77423 0.71523 0.80096 1.00000
N1 N 0.10067 0.71111 0.33740 1.00000
N2 N 0.60067 0.78889 0.66260 1.00000
N3 N 0.89933 0.21111 0.16260 1.00000
N4 N 0.39933 0.28889 0.83740 1.00000
O1 O 0.06498 0.58505 0.30124 1.00000
O2 O 0.56498 0.91495 0.69876 1.00000
O3 O 0.93502 0.08505 0.19876 1.00000
O4 O 0.43502 0.41495 0.80124 1.00000
O5 O 0.25019 0.82352 0.30250 1.00000
O6 O 0.75019 0.67648 0.69750 1.00000
O7 O 0.74981 0.32352 0.19750 1.00000
O8 O 0.24981 0.17648 0.80250 1.00000
O9 O 0.99072 0.73520 0.40995 1.00000
O10 O 0.49072 0.76480 0.59005 1.00000
O11 O 0.00928 0.23520 0.09005 1.00000
O12 O 0.50928 0.26480 0.90995 1.00000
O13 O 0.77450 0.58225 0.10464 1.00000
O14 O 0.27450 0.91775 0.89536 1.00000
O15 O 0.22550 0.08225 0.39536 1.00000
O16 O 0.72550 0.41775 0.60464 1.00000
O17 O 0.67103 0.49812 0.45366 1.00000
O18 O 0.17103 0.00188 0.54634 1.00000
O19 O 0.32897 0.99812 0.04634 1.00000
O20 O 0.82897 0.50188 0.95366 1.00000
O21 O 0.72344 0.25824 0.36145 1.00000
O22 O 0.22344 0.24176 0.63855 1.00000
O23 O 0.27656 0.75824 0.13855 1.00000
O24 O 0.77656 0.74176 0.86145 1.00000
