PH5NO3F
Alexandria ALEXAlex-ID: agm005268291 · Space group: P2_1/c (#14)
Basic Information
Formula
PH5NO3F
Alex-ID
agm005268291
Elements
5
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
877.93
ų
Cell a
15.7775
Å
Cell b
7.5037
Å
Cell c
9.0052
Å
α angle
55.43
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PH5NO3F
P
8.00 · 9.1%
H
40.00 · 45.5%
N
8.00 · 9.1%
O
24.00 · 27.3%
F
8.00 · 9.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6781
eV/atom
Corrected total energy
-514.5253
eV
Raw total energy
-497.6704
eV
Electronic Structure
Indirect band gap
5.3651
eV
Direct band gap
5.3651
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD3E5_1_spg14
Decomposition
PH5NO3F
Computed at
2023-04-29 16:30:53.014225
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: agm005268291).
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 agm005268291
data_agm005268291
_cell_length_a 15.77748
_cell_length_b 7.50374
_cell_length_c 9.00519
_cell_angle_alpha 55.43460
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 877.93181
_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 0.03388 0.46936 0.76574 1.00000
P2 P 0.53388 0.53064 0.73426 1.00000
P3 P 0.20563 0.89011 0.23601 1.00000
P4 P 0.70563 0.10989 0.26399 1.00000
P5 P 0.29437 0.89011 0.73601 1.00000
P6 P 0.79437 0.10989 0.76399 1.00000
P7 P 0.46612 0.46936 0.26574 1.00000
P8 P 0.96612 0.53064 0.23426 1.00000
H1 H 0.90109 0.20013 0.87040 1.00000
H2 H 0.36524 0.33876 0.76184 1.00000
H3 H 0.27905 0.25119 0.89905 1.00000
H4 H 0.72475 0.73763 0.29464 1.00000
H5 H 0.27760 0.49450 0.69600 1.00000
H6 H 0.12181 0.66102 0.52708 1.00000
H7 H 0.62181 0.33898 0.97292 1.00000
H8 H 0.47115 0.89348 0.21995 1.00000
H9 H 0.77760 0.50550 0.80400 1.00000
H10 H 0.97030 0.90432 0.24393 1.00000
H11 H 0.96139 0.84666 0.45449 1.00000
H12 H 0.77905 0.74881 0.60095 1.00000
H13 H 0.37976 0.03346 0.19107 1.00000
H14 H 0.86524 0.66124 0.73816 1.00000
H15 H 0.87976 0.96654 0.30893 1.00000
H16 H 0.46139 0.15334 0.04551 1.00000
H17 H 0.40109 0.79987 0.62960 1.00000
H18 H 0.47030 0.09568 0.25607 1.00000
H19 H 0.77525 0.73763 0.79464 1.00000
H20 H 0.97115 0.10652 0.28005 1.00000
H21 H 0.02885 0.89348 0.71995 1.00000
H22 H 0.22475 0.26237 0.20536 1.00000
H23 H 0.52970 0.90432 0.74393 1.00000
H24 H 0.59891 0.20013 0.37040 1.00000
H25 H 0.53861 0.84666 0.95449 1.00000
H26 H 0.12024 0.03346 0.69107 1.00000
H27 H 0.13476 0.33876 0.26184 1.00000
H28 H 0.62024 0.96654 0.80893 1.00000
H29 H 0.22095 0.25119 0.39905 1.00000
H30 H 0.03861 0.15334 0.54551 1.00000
H31 H 0.02970 0.09568 0.75607 1.00000
H32 H 0.22240 0.49450 0.19600 1.00000
H33 H 0.52885 0.10652 0.78005 1.00000
H34 H 0.37819 0.66102 0.02708 1.00000
H35 H 0.87819 0.33898 0.47292 1.00000
H36 H 0.72240 0.50550 0.30400 1.00000
H37 H 0.27525 0.26237 0.70536 1.00000
H38 H 0.72095 0.74881 0.10095 1.00000
H39 H 0.63476 0.66124 0.23816 1.00000
H40 H 0.09891 0.79987 0.12960 1.00000
N1 N 0.29911 0.33819 0.76442 1.00000
N2 N 0.79911 0.66181 0.73558 1.00000
N3 N 0.44551 0.04113 0.18111 1.00000
N4 N 0.94551 0.95887 0.31889 1.00000
N5 N 0.05449 0.04113 0.68111 1.00000
N6 N 0.55449 0.95887 0.81889 1.00000
N7 N 0.20089 0.33819 0.26442 1.00000
N8 N 0.70089 0.66181 0.23558 1.00000
O1 O 0.83710 0.15348 0.89794 1.00000
O2 O 0.98994 0.25652 0.83526 1.00000
O3 O 0.48009 0.32958 0.80842 1.00000
O4 O 0.10720 0.50092 0.63602 1.00000
O5 O 0.60720 0.49908 0.86398 1.00000
O6 O 0.14552 0.87231 0.37425 1.00000
O7 O 0.98009 0.67042 0.69158 1.00000
O8 O 0.76178 0.91115 0.36311 1.00000
O9 O 0.48994 0.74348 0.66474 1.00000
O10 O 0.26178 0.08885 0.13689 1.00000
O11 O 0.64552 0.12769 0.12575 1.00000
O12 O 0.33710 0.84652 0.60206 1.00000
O13 O 0.66290 0.15348 0.39794 1.00000
O14 O 0.35448 0.87231 0.87425 1.00000
O15 O 0.73822 0.91115 0.86311 1.00000
O16 O 0.51006 0.25652 0.33526 1.00000
O17 O 0.23822 0.08885 0.63689 1.00000
O18 O 0.01991 0.32958 0.30842 1.00000
O19 O 0.85448 0.12769 0.62575 1.00000
O20 O 0.39280 0.50092 0.13602 1.00000
O21 O 0.89280 0.49908 0.36398 1.00000
O22 O 0.51991 0.67042 0.19158 1.00000
O23 O 0.01006 0.74348 0.16474 1.00000
O24 O 0.16290 0.84652 0.10206 1.00000
F1 F 0.26945 0.68795 0.34320 1.00000
F2 F 0.58275 0.56582 0.56435 1.00000
F3 F 0.08275 0.43418 0.93565 1.00000
F4 F 0.23055 0.68795 0.84320 1.00000
F5 F 0.76945 0.31205 0.15680 1.00000
F6 F 0.91725 0.56582 0.06435 1.00000
F7 F 0.41725 0.43418 0.43565 1.00000
F8 F 0.73055 0.31205 0.65680 1.00000
