P2H9NO8
Alexandria ALEXAlex-ID: agm005263102 · Space group: P2_1/c (#14)
Basic Information
Formula
P2H9NO8
Alex-ID
agm005263102
Elements
4
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
788.49
ų
Cell a
7.9264
Å
Cell b
9.6861
Å
Cell c
10.4911
Å
α angle
78.22
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P2H9NO8
P
8.00 · 10.0%
H
36.00 · 45.0%
N
4.00 · 5.0%
O
32.00 · 40.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7102
eV/atom
Corrected total energy
-487.1983
eV
Raw total energy
-464.7251
eV
Electronic Structure
Indirect band gap
5.4848
eV
Direct band gap
5.4855
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C8D9_0_spg14
Decomposition
P2H9NO8
Computed at
2023-04-30 00:16:17.307950
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: agm005263102).
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 agm005263102
data_agm005263102
_cell_length_a 7.92636
_cell_length_b 9.68612
_cell_length_c 10.49107
_cell_angle_alpha 78.21698
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 788.48622
_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
P1 P 0.67860 0.30569 0.44560 1.00000
P2 P 0.17860 0.19431 0.55440 1.00000
P3 P 0.32140 0.69431 0.55440 1.00000
P4 P 0.82140 0.80569 0.44560 1.00000
P5 P 0.69151 0.18989 0.07460 1.00000
P6 P 0.19151 0.31011 0.92540 1.00000
P7 P 0.30849 0.81011 0.92540 1.00000
P8 P 0.80849 0.68989 0.07460 1.00000
H1 H 0.45448 0.33405 0.55855 1.00000
H2 H 0.95448 0.16595 0.44145 1.00000
H3 H 0.54552 0.66595 0.44145 1.00000
H4 H 0.04552 0.83405 0.55855 1.00000
H5 H 0.79655 0.51512 0.43023 1.00000
H6 H 0.29655 0.98488 0.56977 1.00000
H7 H 0.20345 0.48488 0.56977 1.00000
H8 H 0.70345 0.01512 0.43023 1.00000
H9 H 0.55372 0.26027 0.26518 1.00000
H10 H 0.05372 0.23973 0.73482 1.00000
H11 H 0.44628 0.73973 0.73482 1.00000
H12 H 0.94628 0.76027 0.26518 1.00000
H13 H 0.48092 0.18749 0.93273 1.00000
H14 H 0.98092 0.31251 0.06727 1.00000
H15 H 0.51908 0.81251 0.06727 1.00000
H16 H 0.01908 0.68749 0.93273 1.00000
H17 H 0.77744 0.96845 0.09204 1.00000
H18 H 0.27744 0.53155 0.90796 1.00000
H19 H 0.22256 0.03155 0.90796 1.00000
H20 H 0.72256 0.46845 0.09204 1.00000
H21 H 0.29333 0.91471 0.18062 1.00000
H22 H 0.79333 0.58529 0.81938 1.00000
H23 H 0.70667 0.08529 0.81938 1.00000
H24 H 0.20667 0.41471 0.18062 1.00000
H25 H 0.37496 0.06071 0.21945 1.00000
H26 H 0.87496 0.43929 0.78055 1.00000
H27 H 0.62504 0.93929 0.78055 1.00000
H28 H 0.12504 0.56071 0.21945 1.00000
H29 H 0.26190 0.94245 0.33364 1.00000
H30 H 0.76190 0.55755 0.66636 1.00000
H31 H 0.73810 0.05755 0.66636 1.00000
H32 H 0.23810 0.44245 0.33364 1.00000
H33 H 0.16233 0.04351 0.20766 1.00000
H34 H 0.66233 0.45649 0.79234 1.00000
H35 H 0.83767 0.95649 0.79234 1.00000
H36 H 0.33767 0.54351 0.20766 1.00000
N1 N 0.27245 0.99043 0.23645 1.00000
N2 N 0.77245 0.50957 0.76355 1.00000
N3 N 0.72755 0.00957 0.76355 1.00000
N4 N 0.22755 0.49043 0.23645 1.00000
O1 O 0.58339 0.33464 0.56914 1.00000
O2 O 0.08339 0.16536 0.43086 1.00000
O3 O 0.41661 0.66536 0.43086 1.00000
O4 O 0.91661 0.83464 0.56914 1.00000
O5 O 0.82607 0.41622 0.41908 1.00000
O6 O 0.32607 0.08378 0.58092 1.00000
O7 O 0.17393 0.58378 0.58092 1.00000
O8 O 0.67393 0.91622 0.41908 1.00000
O9 O 0.54669 0.32833 0.33365 1.00000
O10 O 0.04669 0.17166 0.66635 1.00000
O11 O 0.45331 0.67167 0.66635 1.00000
O12 O 0.95331 0.82834 0.33365 1.00000
O13 O 0.76127 0.16041 0.46766 1.00000
O14 O 0.26127 0.33959 0.53234 1.00000
O15 O 0.23873 0.83959 0.53234 1.00000
O16 O 0.73873 0.66041 0.46766 1.00000
O17 O 0.61304 0.18931 0.93466 1.00000
O18 O 0.11304 0.31069 0.06534 1.00000
O19 O 0.38696 0.81069 0.06534 1.00000
O20 O 0.88696 0.68931 0.93466 1.00000
O21 O 0.82296 0.06521 0.09963 1.00000
O22 O 0.32296 0.43479 0.90037 1.00000
O23 O 0.17704 0.93479 0.90037 1.00000
O24 O 0.67704 0.56521 0.09963 1.00000
O25 O 0.54841 0.17245 0.17448 1.00000
O26 O 0.04841 0.32755 0.82552 1.00000
O27 O 0.45159 0.82755 0.82552 1.00000
O28 O 0.95159 0.67245 0.17448 1.00000
O29 O 0.79529 0.32375 0.07127 1.00000
O30 O 0.29529 0.17625 0.92873 1.00000
O31 O 0.20471 0.67625 0.92873 1.00000
O32 O 0.70471 0.82375 0.07127 1.00000
