PH12C3N6O5F
Alexandria ALEXAlex-ID: agm005227463 · Space group: P1 (#1)
Basic Information
Formula
PH12C3N6O5F
Alex-ID
agm005227463
Elements
6
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
561.36
ų
Cell a
6.6722
Å
Cell b
8.5503
Å
Cell c
10.1026
Å
α angle
100.32
°
β angle
92.92
°
γ angle
96.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PH12C3N6O5F
P
2.00 · 3.6%
H
24.00 · 42.9%
C
6.00 · 10.7%
N
12.00 · 21.4%
O
10.00 · 17.9%
F
2.00 · 3.6%
Energy & Stability
Energy above hull
0.0258
eV/atom
Formation energy
-1.0897
eV/atom
Corrected total energy
-352.7908
eV
Raw total energy
-345.7679
eV
Electronic Structure
Indirect band gap
4.7206
eV
Direct band gap
4.7287
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1515
μB
Additional Information
Prototype ID
ABC3D5E6F12_0_spg1
Decomposition
H3C3N5 PH8N2O3F P3H30N7O12 HCNO H4NF
Computed at
2024-10-19 16:42:44
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: agm005227463).
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 agm005227463
data_agm005227463
_cell_length_a 6.67215
_cell_length_b 8.55029
_cell_length_c 10.10258
_cell_angle_alpha 100.31890
_cell_angle_beta 92.92005
_cell_angle_gamma 96.90249
_cell_volume 561.35706
_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 0.47069 0.86623 0.26507 1.00000
P2 P 0.58694 0.87933 0.71385 1.00000
H1 H 0.39614 0.81745 0.47087 1.00000
H2 H 0.67092 0.48520 0.97673 1.00000
H3 H 0.58267 0.28009 0.95229 1.00000
H4 H 0.18514 0.44936 0.99220 1.00000
H5 H 0.99584 0.58673 0.99867 1.00000
H6 H 0.82043 0.10578 0.92291 1.00000
H7 H 0.29956 0.96971 0.93070 1.00000
H8 H 0.03950 0.91474 0.95067 1.00000
H9 H 0.00046 0.53855 0.31927 1.00000
H10 H 0.80400 0.66286 0.30165 1.00000
H11 H 0.47430 0.55566 0.33028 1.00000
H12 H 0.40661 0.35086 0.30840 1.00000
H13 H 0.65413 0.18682 0.30568 1.00000
H14 H 0.14206 0.06541 0.29687 1.00000
H15 H 0.87744 0.99863 0.27460 1.00000
H16 H 0.06033 0.19878 0.63076 1.00000
H17 H 0.25456 0.06813 0.61718 1.00000
H18 H 0.57915 0.17741 0.61372 1.00000
H19 H 0.65817 0.38090 0.64392 1.00000
H20 H 0.41281 0.55309 0.67232 1.00000
H21 H 0.18922 0.73732 0.65749 1.00000
H22 H 0.92925 0.67979 0.67451 1.00000
H23 H 0.75504 0.78133 0.06050 1.00000
H24 H 0.73816 0.73581 0.89752 1.00000
C1 C 0.89648 0.34912 0.97113 1.00000
C2 C 0.14136 0.15620 0.95220 1.00000
C3 C 0.71560 0.42967 0.31379 1.00000
C4 C 0.97260 0.24613 0.30926 1.00000
C5 C 0.34527 0.30707 0.63567 1.00000
C6 C 0.09408 0.49580 0.65942 1.00000
N1 N 0.70180 0.37036 0.96652 1.00000
N2 N 0.03934 0.47470 0.99383 1.00000
N3 N 0.94293 0.19566 0.95453 1.00000
N4 N 0.15601 0.99897 0.93716 1.00000
N5 N 0.85209 0.55814 0.31879 1.00000
N6 N 0.51976 0.44407 0.31386 1.00000
N7 N 0.77167 0.27991 0.30830 1.00000
N8 N 0.99569 0.09049 0.29474 1.00000
N9 N 0.20747 0.17894 0.62280 1.00000
N10 N 0.54015 0.28990 0.62767 1.00000
N11 N 0.29356 0.45939 0.65611 1.00000
N12 N 0.07394 0.65189 0.67115 1.00000
O1 O 0.38346 0.76176 0.36907 1.00000
O2 O 0.44226 0.03992 0.30273 1.00000
O3 O 0.67777 0.82557 0.22694 1.00000
O4 O 0.40218 0.88606 0.61755 1.00000
O5 O 0.62719 0.70858 0.72105 1.00000
O6 O 0.59399 0.99027 0.84941 1.00000
O7 O 0.29168 0.26133 0.96136 1.00000
O8 O 0.11874 0.35556 0.32393 1.00000
O9 O 0.94664 0.38891 0.65410 1.00000
O10 O 0.82679 0.74018 0.98026 1.00000
F1 F 0.31888 0.78625 0.13630 1.00000
F2 F 0.77591 0.95286 0.63784 1.00000
