P2H32C9(N3O2)6
Alexandria ALEXAlex-ID: agm005229432 · Space group: P-1 (#2)
Basic Information
Formula
P2H32C9(N3O2)6
Alex-ID
agm005229432
Elements
5
Sites
146
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,355.39
ų
Cell a
11.5299
Å
Cell b
11.9808
Å
Cell c
12.4673
Å
α angle
64.55
°
β angle
68.70
°
γ angle
63.04
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P2H32C9(N3O2)6
P
4.00 · 2.7%
H
64.00 · 43.8%
C
18.00 · 12.3%
N
36.00 · 24.7%
O
24.00 · 16.4%
Energy & Stability
Energy above hull
0.0180
eV/atom
Formation energy
-0.9226
eV/atom
Corrected total energy
-935.0014
eV
Raw total energy
-918.1465
eV
Electronic Structure
Indirect band gap
4.1900
eV
Direct band gap
4.1900
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B9C12D18E32_0_spg2
Decomposition
H4CN2O H9C6N11 P3H30N7O12 HCNO
Computed at
2024-10-05 10:49:43
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: agm005229432).
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 agm005229432
data_agm005229432
_cell_length_a 11.52985
_cell_length_b 11.98077
_cell_length_c 12.46730
_cell_angle_alpha 64.54557
_cell_angle_beta 68.70205
_cell_angle_gamma 63.04427
_cell_volume 1355.39322
_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 0.11263 0.60873 0.99510 1.00000
P2 P 0.88737 0.39127 0.00490 1.00000
P3 P 0.41394 0.20603 0.98987 1.00000
P4 P 0.58606 0.79397 0.01013 1.00000
H1 H 0.28003 0.41446 0.05124 1.00000
H2 H 0.71997 0.58554 0.94876 1.00000
H3 H 0.95672 0.51076 0.09945 1.00000
H4 H 0.04328 0.48924 0.90055 1.00000
H5 H 0.28881 0.21497 0.22965 1.00000
H6 H 0.71119 0.78503 0.77035 1.00000
H7 H 0.99362 0.42784 0.37177 1.00000
H8 H 0.00638 0.57216 0.62823 1.00000
H9 H 0.10155 0.40555 0.23553 1.00000
H10 H 0.89845 0.59445 0.76447 1.00000
H11 H 0.51938 0.90321 0.36956 1.00000
H12 H 0.48062 0.09679 0.63044 1.00000
H13 H 0.47913 0.03224 0.23238 1.00000
H14 H 0.52087 0.96776 0.76762 1.00000
H15 H 0.23939 0.96320 0.73847 1.00000
H16 H 0.76061 0.03680 0.26153 1.00000
H17 H 0.09081 0.10194 0.73624 1.00000
H18 H 0.90919 0.89806 0.26376 1.00000
H19 H 0.57550 0.00601 0.04685 1.00000
H20 H 0.42450 0.99399 0.95315 1.00000
H21 H 0.82713 0.35179 0.25290 1.00000
H22 H 0.17287 0.64821 0.74710 1.00000
H23 H 0.54001 0.39755 0.88026 1.00000
H24 H 0.45999 0.60245 0.11974 1.00000
H25 H 0.62487 0.44789 0.91900 1.00000
H26 H 0.37513 0.55211 0.08100 1.00000
H27 H 0.51806 0.55472 0.39280 1.00000
H28 H 0.48194 0.44528 0.60720 1.00000
H29 H 0.62473 0.53866 0.25463 1.00000
H30 H 0.37527 0.46134 0.74537 1.00000
H31 H 0.89027 0.08938 0.87792 1.00000
H32 H 0.10973 0.91062 0.12208 1.00000
H33 H 0.92047 0.18601 0.91347 1.00000
H34 H 0.07953 0.81399 0.08653 1.00000
H35 H 0.04143 0.02799 0.39292 1.00000
H36 H 0.95857 0.97201 0.60708 1.00000
H37 H 0.00493 0.15130 0.25583 1.00000
H38 H 0.99507 0.84870 0.74417 1.00000
H39 H 0.94513 0.87097 0.92632 1.00000
H40 H 0.05487 0.12903 0.07368 1.00000
H41 H 0.78957 0.90833 0.94592 1.00000
H42 H 0.21043 0.09167 0.05408 1.00000
H43 H 0.76305 0.08957 0.75506 1.00000
H44 H 0.23695 0.91043 0.24494 1.00000
H45 H 0.61376 0.22579 0.76024 1.00000
H46 H 0.38624 0.77421 0.23976 1.00000
H47 H 0.24914 0.78692 0.90598 1.00000
H48 H 0.75086 0.21308 0.09402 1.00000
H49 H 0.35918 0.83741 0.89963 1.00000
H50 H 0.64082 0.16259 0.10037 1.00000
H51 H 0.64566 0.51752 0.72405 1.00000
H52 H 0.35434 0.48248 0.27595 1.00000
H53 H 0.96170 0.32239 0.58200 1.00000
H54 H 0.03830 0.67761 0.41800 1.00000
H55 H 0.84866 0.33091 0.71844 1.00000
H56 H 0.15134 0.66909 0.28156 1.00000
H57 H 0.43298 0.84269 0.58680 1.00000
H58 H 0.56702 0.15731 0.41320 1.00000
H59 H 0.46834 0.71620 0.72318 1.00000
H60 H 0.53166 0.28380 0.27682 1.00000
H61 H 0.71004 0.77973 0.21804 1.00000
H62 H 0.28996 0.22027 0.78196 1.00000
H63 H 0.86184 0.65066 0.21904 1.00000
H64 H 0.13816 0.34934 0.78096 1.00000
C1 C 0.15488 0.25279 0.38979 1.00000
C2 C 0.84512 0.74721 0.61021 1.00000
C3 C 0.34854 0.06198 0.38952 1.00000
C4 C 0.65146 0.93802 0.61048 1.00000
C5 C 0.20720 0.09218 0.56812 1.00000
C6 C 0.79280 0.90782 0.43188 1.00000
C7 C 0.67971 0.38227 0.40968 1.00000
C8 C 0.32029 0.61773 0.59032 1.00000
C9 C 0.87237 0.18995 0.41068 1.00000
C10 C 0.12763 0.81005 0.58932 1.00000
C11 C 0.72814 0.21908 0.58836 1.00000
C12 C 0.27186 0.78092 0.41164 1.00000
C13 C 0.79631 0.49206 0.56544 1.00000
C14 C 0.20369 0.50794 0.43456 1.00000
C15 C 0.60073 0.68100 0.56653 1.00000
C16 C 0.39927 0.31900 0.43347 1.00000
C17 C 0.74622 0.65689 0.38830 1.00000
C18 C 0.25378 0.34311 0.61170 1.00000
N1 N 0.12250 0.21031 0.51069 1.00000
N2 N 0.87750 0.78969 0.48931 1.00000
N3 N 0.26677 0.18043 0.32635 1.00000
N4 N 0.73323 0.81957 0.67365 1.00000
N5 N 0.32030 0.01575 0.51081 1.00000
N6 N 0.67970 0.98425 0.48919 1.00000
N7 N 0.07828 0.36871 0.32756 1.00000
N8 N 0.92172 0.63129 0.67244 1.00000
N9 N 0.45711 0.99485 0.32560 1.00000
N10 N 0.54289 0.00515 0.67440 1.00000
N11 N 0.17702 0.04930 0.68900 1.00000
N12 N 0.82298 0.95070 0.31100 1.00000
N13 N 0.64437 0.33739 0.53082 1.00000
N14 N 0.35563 0.66261 0.46918 1.00000
N15 N 0.79406 0.31057 0.34746 1.00000
N16 N 0.20594 0.68943 0.65254 1.00000
N17 N 0.84130 0.14199 0.53160 1.00000
N18 N 0.15870 0.85801 0.46840 1.00000
N19 N 0.60402 0.49842 0.34719 1.00000
N20 N 0.39598 0.50158 0.65281 1.00000
N21 N 0.98186 0.12110 0.34828 1.00000
N22 N 0.01814 0.87890 0.65172 1.00000
N23 N 0.69779 0.17420 0.70953 1.00000
N24 N 0.30221 0.82580 0.29047 1.00000
N25 N 0.83236 0.53978 0.44443 1.00000
N26 N 0.16764 0.46022 0.55557 1.00000
N27 N 0.67977 0.56017 0.62833 1.00000
N28 N 0.32023 0.43983 0.37167 1.00000
N29 N 0.63144 0.73116 0.44553 1.00000
N30 N 0.36856 0.26884 0.55447 1.00000
N31 N 0.87355 0.37680 0.62711 1.00000
N32 N 0.12645 0.62320 0.37289 1.00000
N33 N 0.49162 0.74843 0.63044 1.00000
N34 N 0.50838 0.25157 0.36956 1.00000
N35 N 0.77758 0.70330 0.26696 1.00000
N36 N 0.22242 0.29670 0.73304 1.00000
O1 O 0.24774 0.51852 0.03910 1.00000
O2 O 0.75226 0.48148 0.96090 1.00000
O3 O 0.99761 0.56844 0.10578 1.00000
O4 O 0.00239 0.43156 0.89422 1.00000
O5 O 0.09285 0.75110 0.97225 1.00000
O6 O 0.90715 0.24890 0.02775 1.00000
O7 O 0.10867 0.58150 0.88709 1.00000
O8 O 0.89133 0.41850 0.11291 1.00000
O9 O 0.31363 0.27936 0.08197 1.00000
O10 O 0.68637 0.72064 0.91803 1.00000
O11 O 0.35409 0.13052 0.96368 1.00000
O12 O 0.64591 0.86948 0.03632 1.00000
O13 O 0.47277 0.29782 0.87490 1.00000
O14 O 0.52723 0.70218 0.12510 1.00000
O15 O 0.53198 0.09642 0.06279 1.00000
O16 O 0.46802 0.90358 0.93721 1.00000
O17 O 0.57628 0.46795 0.85884 1.00000
O18 O 0.42372 0.53205 0.14116 1.00000
O19 O 0.92329 0.16346 0.84470 1.00000
O20 O 0.07671 0.83654 0.15530 1.00000
O21 O 0.86505 0.93942 0.89334 1.00000
O22 O 0.13495 0.06058 0.10666 1.00000
O23 O 0.32527 0.81519 0.85246 1.00000
O24 O 0.67473 0.18481 0.14754 1.00000
