PH10C3N2O4F
Alexandria ALEXAlex-ID: agm005227995 · Space group: P2_1/c (#14)
Basic Information
Formula
PH10C3N2O4F
Alex-ID
agm005227995
Elements
6
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
875.56
ų
Cell a
17.7742
Å
Cell b
5.7318
Å
Cell c
8.8345
Å
α angle
76.61
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PH10C3N2O4F
P
4.00 · 4.8%
H
40.00 · 47.6%
C
12.00 · 14.3%
N
8.00 · 9.5%
O
16.00 · 19.0%
F
4.00 · 4.8%
Energy & Stability
Energy above hull
0.1332
eV/atom
Formation energy
-1.0916
eV/atom
Corrected total energy
-502.2414
eV
Raw total energy
-491.0047
eV
Electronic Structure
Indirect band gap
5.0546
eV
Direct band gap
5.0933
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D3E4F10_0_spg14
Decomposition
PH6NO4 H4NF C
Computed at
2023-05-20 10:31:49.009785
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: agm005227995).
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 agm005227995
data_agm005227995
_cell_length_a 17.77419
_cell_length_b 5.73177
_cell_length_c 8.83448
_cell_angle_alpha 76.60755
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 875.55909
_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 0.42905 0.47640 0.81919 1.00000
P2 P 0.07095 0.47640 0.31919 1.00000
P3 P 0.57095 0.52360 0.18081 1.00000
P4 P 0.92905 0.52360 0.68081 1.00000
H1 H 0.29460 0.73186 0.24642 1.00000
H2 H 0.49972 0.27321 0.08749 1.00000
H3 H 0.06878 0.87841 0.96898 1.00000
H4 H 0.43122 0.87841 0.46898 1.00000
H5 H 0.70540 0.26814 0.75358 1.00000
H6 H 0.88790 0.89260 0.17592 1.00000
H7 H 0.78978 0.65016 0.67440 1.00000
H8 H 0.91279 0.83419 0.99276 1.00000
H9 H 0.14147 0.08296 0.49946 1.00000
H10 H 0.41279 0.16581 0.50724 1.00000
H11 H 0.29925 0.59648 0.08386 1.00000
H12 H 0.85853 0.91704 0.50054 1.00000
H13 H 0.70075 0.40352 0.91614 1.00000
H14 H 0.93122 0.12159 0.03102 1.00000
H15 H 0.88218 0.28934 0.34657 1.00000
H16 H 0.20540 0.73186 0.74642 1.00000
H17 H 0.38218 0.71066 0.15343 1.00000
H18 H 0.35853 0.08296 0.99946 1.00000
H19 H 0.38790 0.10740 0.32408 1.00000
H20 H 0.79925 0.40352 0.41614 1.00000
H21 H 0.21022 0.34984 0.32560 1.00000
H22 H 0.18118 0.78181 0.09709 1.00000
H23 H 0.81882 0.21819 0.90291 1.00000
H24 H 0.61782 0.28934 0.84657 1.00000
H25 H 0.64147 0.91704 0.00054 1.00000
H26 H 0.68118 0.21819 0.40291 1.00000
H27 H 0.56878 0.12159 0.53102 1.00000
H28 H 0.00028 0.27321 0.58749 1.00000
H29 H 0.99972 0.72679 0.41251 1.00000
H30 H 0.11210 0.10740 0.82408 1.00000
H31 H 0.11782 0.71066 0.65343 1.00000
H32 H 0.79460 0.26814 0.25358 1.00000
H33 H 0.08721 0.16581 0.00724 1.00000
H34 H 0.31882 0.78181 0.59709 1.00000
H35 H 0.50028 0.72679 0.91251 1.00000
H36 H 0.20075 0.59648 0.58386 1.00000
H37 H 0.28978 0.34984 0.82560 1.00000
H38 H 0.61210 0.89260 0.67592 1.00000
H39 H 0.58721 0.83419 0.49276 1.00000
H40 H 0.71022 0.65016 0.17440 1.00000
C1 C 0.75481 0.94127 0.02934 1.00000
C2 C 0.17814 0.74099 0.63348 1.00000
C3 C 0.25481 0.05873 0.47066 1.00000
C4 C 0.89165 0.97126 0.05074 1.00000
C5 C 0.74519 0.94127 0.52934 1.00000
C6 C 0.82186 0.25901 0.36652 1.00000
C7 C 0.39165 0.02874 0.44926 1.00000
C8 C 0.67814 0.25901 0.86652 1.00000
C9 C 0.60835 0.97126 0.55074 1.00000
C10 C 0.24519 0.05873 0.97066 1.00000
C11 C 0.10835 0.02874 0.94926 1.00000
C12 C 0.32186 0.74099 0.13348 1.00000
N1 N 0.81854 0.06319 0.98922 1.00000
N2 N 0.18146 0.93681 0.01078 1.00000
N3 N 0.31854 0.93681 0.51078 1.00000
N4 N 0.68146 0.06319 0.48922 1.00000
N5 N 0.18814 0.97375 0.52740 1.00000
N6 N 0.31186 0.97375 0.02740 1.00000
N7 N 0.68814 0.02625 0.97260 1.00000
N8 N 0.81186 0.02625 0.47260 1.00000
O1 O 0.95806 0.27077 0.66865 1.00000
O2 O 0.54194 0.27077 0.16865 1.00000
O3 O 0.26086 0.26696 0.37045 1.00000
O4 O 0.14843 0.49850 0.24598 1.00000
O5 O 0.43775 0.28457 0.96812 1.00000
O6 O 0.35157 0.49850 0.74598 1.00000
O7 O 0.23914 0.26696 0.87045 1.00000
O8 O 0.73914 0.73304 0.62955 1.00000
O9 O 0.04194 0.72923 0.33135 1.00000
O10 O 0.56225 0.71543 0.03188 1.00000
O11 O 0.06225 0.28457 0.46812 1.00000
O12 O 0.76086 0.73304 0.12955 1.00000
O13 O 0.85157 0.50150 0.75402 1.00000
O14 O 0.45806 0.72923 0.83135 1.00000
O15 O 0.93775 0.71543 0.53188 1.00000
O16 O 0.64843 0.50150 0.25402 1.00000
F1 F 0.51527 0.59264 0.30563 1.00000
F2 F 0.01527 0.40736 0.19437 1.00000
F3 F 0.98473 0.59264 0.80563 1.00000
F4 F 0.48473 0.40736 0.69437 1.00000
