H7C4NO3
Alexandria ALEXAlex-ID: agm091123075 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
H7C4NO3
Alex-ID
agm091123075
Elements
4
Sites
60
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
600.58
ų
Cell a
5.9082
Å
Cell b
6.8482
Å
Cell c
14.8438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H7C4NO3
H
28.00 · 46.7%
C
16.00 · 26.7%
N
4.00 · 6.7%
O
12.00 · 20.0%
Energy & Stability
Energy above hull
0.1834
eV/atom
Formation energy
-0.7248
eV/atom
Corrected total energy
-373.0923
eV
Raw total energy
-364.6648
eV
Electronic Structure
Indirect band gap
5.1481
eV
Direct band gap
5.1481
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4D7_12_spg19
Decomposition
H6C(NO)2 H2O C
Computed at
2025-05-29 07:26:52
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: agm091123075).
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 agm091123075
data_agm091123075
_cell_length_a 5.90821
_cell_length_b 6.84817
_cell_length_c 14.84375
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 600.58459
_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 0.56684 0.91474 0.84528 1.00000
H2 H 0.06684 0.58526 0.15472 1.00000
H3 H 0.43316 0.41474 0.65472 1.00000
H4 H 0.93316 0.08526 0.34528 1.00000
H5 H 0.46252 0.67005 0.84808 1.00000
H6 H 0.96252 0.82995 0.15192 1.00000
H7 H 0.53748 0.17005 0.65192 1.00000
H8 H 0.03748 0.32995 0.34808 1.00000
H9 H 0.13153 0.77125 0.92257 1.00000
H10 H 0.63153 0.72875 0.07743 1.00000
H11 H 0.86847 0.27125 0.57743 1.00000
H12 H 0.36847 0.22875 0.42257 1.00000
H13 H 0.44289 0.79280 0.68430 1.00000
H14 H 0.94289 0.70720 0.31570 1.00000
H15 H 0.55711 0.29280 0.81570 1.00000
H16 H 0.05711 0.20720 0.18430 1.00000
H17 H 0.08062 0.10698 0.97643 1.00000
H18 H 0.58062 0.39302 0.02357 1.00000
H19 H 0.91938 0.60698 0.52357 1.00000
H20 H 0.41938 0.89302 0.47643 1.00000
H21 H 0.36129 0.02799 0.99720 1.00000
H22 H 0.86129 0.47201 0.00280 1.00000
H23 H 0.63871 0.52799 0.50280 1.00000
H24 H 0.13871 0.97201 0.49720 1.00000
H25 H 0.19988 0.30914 0.87215 1.00000
H26 H 0.69988 0.19086 0.12785 1.00000
H27 H 0.80012 0.80914 0.62785 1.00000
H28 H 0.30012 0.69086 0.37215 1.00000
C1 C 0.41891 0.82181 0.83135 1.00000
C2 C 0.91891 0.67819 0.16865 1.00000
C3 C 0.58109 0.32181 0.66865 1.00000
C4 C 0.08109 0.17819 0.33135 1.00000
C5 C 0.20567 0.89109 0.88296 1.00000
C6 C 0.70567 0.60891 0.11704 1.00000
C7 C 0.79433 0.39109 0.61704 1.00000
C8 C 0.29433 0.10891 0.38296 1.00000
C9 C 0.13397 0.90490 0.72977 1.00000
C10 C 0.63397 0.59510 0.27023 1.00000
C11 C 0.86603 0.40490 0.77023 1.00000
C12 C 0.36603 0.09510 0.22977 1.00000
C13 C 0.24145 0.06787 0.94340 1.00000
C14 C 0.74145 0.43213 0.05660 1.00000
C15 C 0.75855 0.56787 0.55660 1.00000
C16 C 0.25855 0.93213 0.44340 1.00000
N1 N 0.34725 0.83957 0.73822 1.00000
N2 N 0.84725 0.66043 0.26178 1.00000
N3 N 0.65275 0.33957 0.76178 1.00000
N4 N 0.15275 0.16043 0.23822 1.00000
O1 O 0.04087 0.93888 0.81266 1.00000
O2 O 0.54087 0.56112 0.18734 1.00000
O3 O 0.95913 0.43888 0.68734 1.00000
O4 O 0.45913 0.06112 0.31266 1.00000
O5 O 0.02629 0.93686 0.65954 1.00000
O6 O 0.52629 0.56314 0.34046 1.00000
O7 O 0.97371 0.43686 0.84046 1.00000
O8 O 0.47371 0.06314 0.15954 1.00000
O9 O 0.33065 0.23302 0.89627 1.00000
O10 O 0.83065 0.26698 0.10373 1.00000
O11 O 0.66935 0.73302 0.60373 1.00000
O12 O 0.16935 0.76698 0.39627 1.00000
