H6C(NO)4
Alexandria ALEXAlex-ID: agm005235501 · Space group: P2_1/c (#14)
Basic Information
Formula
H6C(NO)4
Alex-ID
agm005235501
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
574.18
ų
Cell a
3.7147
Å
Cell b
11.3812
Å
Cell c
13.9209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.68
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H6C(NO)4
H
24.00 · 40.0%
C
4.00 · 6.7%
N
16.00 · 26.7%
O
16.00 · 26.7%
Energy & Stability
Energy above hull
0.4570
eV/atom
Formation energy
-0.5791
eV/atom
Corrected total energy
-355.9673
eV
Raw total energy
-344.7306
eV
Electronic Structure
Indirect band gap
2.3622
eV
Direct band gap
2.4924
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C4D6_25_spg14
Decomposition
H5CNO3 H2O CO2 N2
Computed at
2024-10-05 07:37:14
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: agm005235501).
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 agm005235501
data_agm005235501
_cell_length_a 3.71467
_cell_length_b 11.38115
_cell_length_c 13.92087
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.68002
_cell_volume 574.18265
_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 0.98884 0.59698 0.27652 1.00000
H2 H 0.48884 0.09698 0.22348 1.00000
H3 H 0.01116 0.40302 0.72348 1.00000
H4 H 0.51116 0.90302 0.77652 1.00000
H5 H 0.99620 0.56718 0.39459 1.00000
H6 H 0.49620 0.06718 0.10541 1.00000
H7 H 0.00380 0.43282 0.60541 1.00000
H8 H 0.50380 0.93282 0.89459 1.00000
H9 H 0.62259 0.49668 0.32456 1.00000
H10 H 0.12259 0.99668 0.17544 1.00000
H11 H 0.37741 0.50332 0.67544 1.00000
H12 H 0.87741 0.00332 0.82456 1.00000
H13 H 0.06307 0.41329 0.23711 1.00000
H14 H 0.56307 0.91329 0.26289 1.00000
H15 H 0.93693 0.58671 0.76289 1.00000
H16 H 0.43693 0.08671 0.73711 1.00000
H17 H 0.99239 0.36349 0.34826 1.00000
H18 H 0.49239 0.86349 0.15174 1.00000
H19 H 0.00761 0.63651 0.65174 1.00000
H20 H 0.50761 0.13651 0.84826 1.00000
H21 H 0.17563 0.09209 0.53736 1.00000
H22 H 0.67563 0.59209 0.96264 1.00000
H23 H 0.82437 0.90791 0.46264 1.00000
H24 H 0.32437 0.40791 0.03736 1.00000
C1 C 0.36653 0.15630 0.49386 1.00000
C2 C 0.86653 0.65630 0.00614 1.00000
C3 C 0.63347 0.84370 0.50614 1.00000
C4 C 0.13347 0.34370 0.99386 1.00000
N1 N 0.91305 0.52936 0.32783 1.00000
N2 N 0.41305 0.02936 0.17217 1.00000
N3 N 0.08695 0.47064 0.67217 1.00000
N4 N 0.58695 0.97064 0.82783 1.00000
N5 N 0.11639 0.43707 0.30775 1.00000
N6 N 0.61639 0.93707 0.19225 1.00000
N7 N 0.88361 0.56293 0.69225 1.00000
N8 N 0.38361 0.06293 0.80775 1.00000
N9 N 0.41731 0.12437 0.40081 1.00000
N10 N 0.91731 0.62437 0.09919 1.00000
N11 N 0.58269 0.87563 0.59919 1.00000
N12 N 0.08269 0.37563 0.90081 1.00000
N13 N 0.53594 0.26140 0.53801 1.00000
N14 N 0.03594 0.76140 0.96199 1.00000
N15 N 0.46406 0.73860 0.46199 1.00000
N16 N 0.96406 0.23860 0.03801 1.00000
O1 O 0.24226 0.01923 0.37648 1.00000
O2 O 0.74226 0.51923 0.12352 1.00000
O3 O 0.75774 0.98077 0.62352 1.00000
O4 O 0.25774 0.48077 0.87648 1.00000
O5 O 0.62028 0.19176 0.34040 1.00000
O6 O 0.12028 0.69176 0.15960 1.00000
O7 O 0.37972 0.80824 0.65960 1.00000
O8 O 0.87972 0.30824 0.84040 1.00000
O9 O 0.77018 0.34492 0.49700 1.00000
O10 O 0.27018 0.84492 0.00300 1.00000
O11 O 0.22982 0.65508 0.50300 1.00000
O12 O 0.72982 0.15508 0.99700 1.00000
O13 O 0.44750 0.27124 0.62538 1.00000
O14 O 0.94750 0.77124 0.87462 1.00000
O15 O 0.55250 0.72876 0.37462 1.00000
O16 O 0.05250 0.22876 0.12538 1.00000
