H8C2N2O3
Alexandria ALEXAlex-ID: agm006222769 · Space group: Pna2_1 (#33)
Basic Information
Formula
H8C2N2O3
Alex-ID
agm006222769
Elements
4
Sites
60
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
603.32
ų
Cell a
5.8922
Å
Cell b
10.0695
Å
Cell c
10.1686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H8C2N2O3
C
8.00 · 13.3%
H
32.00 · 53.3%
N
8.00 · 13.3%
O
12.00 · 20.0%
Energy & Stability
Energy above hull
0.3816
eV/atom
Formation energy
-0.6053
eV/atom
Corrected total energy
-336.8966
eV
Raw total energy
-328.4691
eV
Electronic Structure
Indirect band gap
3.4622
eV
Direct band gap
3.4706
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2114
μB
Additional Information
Prototype ID
A2B2C3D8_31_spg33
Decomposition
H6C(NO)2 H2O C
Computed at
2023-11-02 12:20:31
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: agm006222769).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006222769
data_agm006222769
_cell_length_a 5.89222
_cell_length_b 10.06952
_cell_length_c 10.16863
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 603.32368
_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
C1 C 0.50475 0.44152 0.29016 1.00000
C2 C 0.00475 0.55848 0.70984 1.00000
C3 C 0.50475 0.05848 0.79016 1.00000
C4 C 0.00475 0.94152 0.20984 1.00000
C5 C 0.87557 0.55753 0.30078 1.00000
C6 C 0.37557 0.44247 0.69922 1.00000
C7 C 0.87557 0.94247 0.80078 1.00000
C8 C 0.37557 0.05753 0.19922 1.00000
H1 H 0.36380 0.41995 0.22342 1.00000
H2 H 0.86380 0.58005 0.77658 1.00000
H3 H 0.36380 0.08005 0.72342 1.00000
H4 H 0.86380 0.91995 0.27658 1.00000
H5 H 0.44337 0.49729 0.37534 1.00000
H6 H 0.94337 0.50271 0.62466 1.00000
H7 H 0.44337 0.00271 0.87534 1.00000
H8 H 0.94337 0.99729 0.12466 1.00000
H9 H 0.58657 0.34894 0.32087 1.00000
H10 H 0.08657 0.65106 0.67913 1.00000
H11 H 0.58657 0.15106 0.82087 1.00000
H12 H 0.08657 0.84894 0.17913 1.00000
H13 H 0.60013 0.61085 0.18431 1.00000
H14 H 0.10013 0.38915 0.81569 1.00000
H15 H 0.60013 0.88915 0.68431 1.00000
H16 H 0.10013 0.11085 0.31569 1.00000
H17 H 0.72730 0.47206 0.13401 1.00000
H18 H 0.22730 0.52794 0.86599 1.00000
H19 H 0.72730 0.02794 0.63401 1.00000
H20 H 0.22730 0.97206 0.36599 1.00000
H21 H 0.99817 0.61149 0.23992 1.00000
H22 H 0.49817 0.38851 0.76008 1.00000
H23 H 0.99817 0.88851 0.73992 1.00000
H24 H 0.49817 0.11149 0.26008 1.00000
H25 H 0.95214 0.46523 0.33691 1.00000
H26 H 0.45214 0.53477 0.66309 1.00000
H27 H 0.95214 0.03477 0.83691 1.00000
H28 H 0.45214 0.96523 0.16309 1.00000
H29 H 0.81997 0.61967 0.38323 1.00000
H30 H 0.31997 0.38033 0.61677 1.00000
H31 H 0.81997 0.88033 0.88323 1.00000
H32 H 0.31997 0.11967 0.11677 1.00000
N1 N 0.43431 0.79760 0.47804 1.00000
N2 N 0.93431 0.20240 0.52196 1.00000
N3 N 0.43431 0.70240 0.97804 1.00000
N4 N 0.93431 0.29760 0.02196 1.00000
N5 N 0.67437 0.52359 0.21919 1.00000
N6 N 0.17437 0.47641 0.78081 1.00000
N7 N 0.67437 0.97641 0.71919 1.00000
N8 N 0.17437 0.02359 0.28081 1.00000
O1 O 0.32455 0.90233 0.51178 1.00000
O2 O 0.82455 0.09767 0.48822 1.00000
O3 O 0.32455 0.59767 0.01178 1.00000
O4 O 0.82455 0.40233 0.98822 1.00000
O5 O 0.57138 0.74586 0.55981 1.00000
O6 O 0.07138 0.25414 0.44019 1.00000
O7 O 0.57138 0.75414 0.05981 1.00000
O8 O 0.07138 0.24586 0.94019 1.00000
O9 O 0.40563 0.74843 0.36547 1.00000
O10 O 0.90563 0.25157 0.63453 1.00000
O11 O 0.40563 0.75157 0.86547 1.00000
O12 O 0.90563 0.24843 0.13453 1.00000
