YH16C4N9O16
Alexandria ALEXAlex-ID: agm005272859 · Space group: Cm (#8)
Basic Information
Formula
YH16C4N9O16
Alex-ID
agm005272859
Elements
5
Sites
46
Space group
Cm (#8)
Crystal system
monoclinic
Volume
471.67
ų
Cell a
11.1343
Å
Cell b
11.1343
Å
Cell c
6.5245
Å
α angle
85.90
°
β angle
85.90
°
γ angle
143.22
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
YH16C4N9O16
Y
1.00 · 2.2%
H
16.00 · 34.8%
C
4.00 · 8.7%
N
9.00 · 19.6%
O
16.00 · 34.8%
Energy & Stability
Energy above hull
0.2225
eV/atom
Formation energy
-1.1209
eV/atom
Corrected total energy
-297.6592
eV
Raw total energy
-286.4225
eV
Electronic Structure
Indirect band gap
1.8371
eV
Direct band gap
1.8371
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C9D16E16_0_spg8
Decomposition
H5CNO3 YH2(CO3)2 CO2 H2O N2
Computed at
2024-10-04 16:44:17
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: agm005272859).
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 agm005272859
data_agm005272859
_cell_length_a 11.13427
_cell_length_b 11.13427
_cell_length_c 6.52449
_cell_angle_alpha 85.89907
_cell_angle_beta 85.89907
_cell_angle_gamma 143.22196
_cell_volume 471.66727
_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
Y1 Y 0.99483 0.99483 0.01220 1.00000
H1 H 0.74318 0.55666 0.03063 1.00000
H2 H 0.55666 0.74318 0.03063 1.00000
H3 H 0.99663 0.22426 0.24876 1.00000
H4 H 0.22426 0.99663 0.24876 1.00000
H5 H 0.17681 0.38855 0.03618 1.00000
H6 H 0.38855 0.17681 0.03618 1.00000
H7 H 0.69041 0.33437 0.84712 1.00000
H8 H 0.33437 0.69041 0.84712 1.00000
H9 H 0.61016 0.38815 0.74509 1.00000
H10 H 0.38815 0.61016 0.74509 1.00000
H11 H 0.69764 0.57154 0.25818 1.00000
H12 H 0.57154 0.69764 0.25818 1.00000
H13 H 0.90684 0.97810 0.47862 1.00000
H14 H 0.97810 0.90684 0.47862 1.00000
H15 H 0.82518 0.17121 0.97882 1.00000
H16 H 0.17121 0.82518 0.97882 1.00000
C1 C 0.88126 0.13535 0.67989 1.00000
C2 C 0.13535 0.88126 0.67989 1.00000
C3 C 0.81646 0.24814 0.52601 1.00000
C4 C 0.24814 0.81646 0.52601 1.00000
N1 N 0.82621 0.17863 0.82161 1.00000
N2 N 0.17863 0.82621 0.82161 1.00000
N3 N 0.78484 0.25070 0.72508 1.00000
N4 N 0.25070 0.78484 0.72508 1.00000
N5 N 0.87576 0.18240 0.48624 1.00000
N6 N 0.18240 0.87576 0.48624 1.00000
N7 N 0.78518 0.31172 0.36457 1.00000
N8 N 0.31172 0.78518 0.36457 1.00000
N9 N 0.43302 0.43302 0.62306 1.00000
O1 O 0.92435 0.06078 0.72330 1.00000
O2 O 0.06078 0.92435 0.72330 1.00000
O3 O 0.72668 0.36611 0.41702 1.00000
O4 O 0.36611 0.72668 0.41702 1.00000
O5 O 0.81878 0.30772 0.18035 1.00000
O6 O 0.30772 0.81878 0.18035 1.00000
O7 O 0.53245 0.42807 0.53081 1.00000
O8 O 0.42807 0.53245 0.53081 1.00000
O9 O 0.79188 0.65388 0.11856 1.00000
O10 O 0.65388 0.79188 0.11856 1.00000
O11 O 0.34021 0.34021 0.81501 1.00000
O12 O 0.91965 0.91965 0.38886 1.00000
O13 O 0.06293 0.24229 0.11308 1.00000
O14 O 0.24229 0.06293 0.11308 1.00000
O15 O 0.63440 0.36985 0.87939 1.00000
O16 O 0.36985 0.63440 0.87939 1.00000
