ZnPH7C2N4O5
Alexandria ALEXAlex-ID: agm003280433 · Space group: P2_1/c (#14)
Basic Information
Formula
ZnPH7C2N4O5
Alex-ID
agm003280433
Elements
6
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
764.81
ų
Cell a
5.1222
Å
Cell b
10.7667
Å
Cell c
13.9182
Å
α angle
94.87
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnPH7C2N4O5
Zn
4.00 · 5.0%
P
4.00 · 5.0%
H
28.00 · 35.0%
C
8.00 · 10.0%
N
16.00 · 20.0%
O
20.00 · 25.0%
Energy & Stability
Energy above hull
0.0171
eV/atom
Formation energy
-1.2004
eV/atom
Corrected total energy
-513.6945
eV
Raw total energy
-499.6487
eV
Electronic Structure
Indirect band gap
4.0385
eV
Direct band gap
4.0945
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
ABC2D4E5F7_0_spg14
Decomposition
H4CN2O ZnPH4NO4 HCNO H9C6N11
Computed at
2022-05-30 16:36:34.402454
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: agm003280433).
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 agm003280433
data_agm003280433
_cell_length_a 5.12220
_cell_length_b 10.76674
_cell_length_c 13.91823
_cell_angle_alpha 94.87256
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 764.80702
_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
Zn1 Zn 0.78654 0.64244 0.00106 1.00000
Zn2 Zn 0.28654 0.85756 0.99894 1.00000
Zn3 Zn 0.21346 0.35756 0.99894 1.00000
Zn4 Zn 0.71346 0.14244 0.00106 1.00000
P1 P 0.76642 0.88438 0.87543 1.00000
P2 P 0.26642 0.61562 0.12457 1.00000
P3 P 0.23358 0.11562 0.12457 1.00000
P4 P 0.73358 0.38438 0.87543 1.00000
H1 H 0.00686 0.92353 0.55447 1.00000
H2 H 0.50686 0.57647 0.44553 1.00000
H3 H 0.99314 0.07647 0.44553 1.00000
H4 H 0.49314 0.42353 0.55447 1.00000
H5 H 0.85163 0.88202 0.66252 1.00000
H6 H 0.35163 0.61798 0.33748 1.00000
H7 H 0.14837 0.11798 0.33748 1.00000
H8 H 0.64837 0.38202 0.66252 1.00000
H9 H 0.54764 0.97550 0.72915 1.00000
H10 H 0.04764 0.52450 0.27085 1.00000
H11 H 0.45236 0.02450 0.27085 1.00000
H12 H 0.95236 0.47550 0.72915 1.00000
H13 H 0.11839 0.26591 0.64167 1.00000
H14 H 0.61839 0.23409 0.35833 1.00000
H15 H 0.88161 0.73409 0.35833 1.00000
H16 H 0.38161 0.76591 0.64167 1.00000
H17 H 0.38232 0.20264 0.56958 1.00000
H18 H 0.88232 0.29736 0.43042 1.00000
H19 H 0.61768 0.79736 0.43042 1.00000
H20 H 0.11768 0.70264 0.56958 1.00000
H21 H 0.03676 0.19023 0.78684 1.00000
H22 H 0.53676 0.30977 0.21316 1.00000
H23 H 0.96324 0.80977 0.21316 1.00000
H24 H 0.46324 0.69023 0.78684 1.00000
H25 H 0.21289 0.05881 0.82259 1.00000
H26 H 0.71289 0.44119 0.17741 1.00000
H27 H 0.78711 0.94119 0.17741 1.00000
H28 H 0.28711 0.55881 0.82259 1.00000
C1 C 0.69486 0.03181 0.60146 1.00000
C2 C 0.19486 0.46819 0.39854 1.00000
C3 C 0.30514 0.96819 0.39854 1.00000
C4 C 0.80514 0.53181 0.60146 1.00000
C5 C 0.32213 0.12508 0.69495 1.00000
C6 C 0.82213 0.37492 0.30505 1.00000
C7 C 0.67787 0.87492 0.30505 1.00000
C8 C 0.17787 0.62508 0.69495 1.00000
N1 N 0.85985 0.93535 0.60437 1.00000
N2 N 0.35985 0.56465 0.39563 1.00000
N3 N 0.14015 0.06465 0.39563 1.00000
N4 N 0.64015 0.43535 0.60437 1.00000
N5 N 0.51648 0.03943 0.67822 1.00000
N6 N 0.01648 0.46057 0.32178 1.00000
N7 N 0.48352 0.96057 0.32178 1.00000
N8 N 0.98352 0.53943 0.67822 1.00000
N9 N 0.27278 0.20745 0.63093 1.00000
N10 N 0.77278 0.29255 0.36907 1.00000
N11 N 0.72722 0.79255 0.36907 1.00000
N12 N 0.22722 0.70745 0.63093 1.00000
N13 N 0.17957 0.12324 0.77418 1.00000
N14 N 0.67957 0.37676 0.22582 1.00000
N15 N 0.82043 0.87676 0.22582 1.00000
N16 N 0.32043 0.62324 0.77418 1.00000
O1 O 0.56589 0.61114 0.11034 1.00000
O2 O 0.06589 0.88886 0.88966 1.00000
O3 O 0.43411 0.38886 0.88966 1.00000
O4 O 0.93411 0.11114 0.11034 1.00000
O5 O 0.64092 0.79786 0.95063 1.00000
O6 O 0.14092 0.70214 0.04937 1.00000
O7 O 0.35908 0.20214 0.04937 1.00000
O8 O 0.85908 0.29786 0.95063 1.00000
O9 O 0.85614 0.51607 0.89635 1.00000
O10 O 0.35614 0.98393 0.10365 1.00000
O11 O 0.14386 0.48393 0.10365 1.00000
O12 O 0.64386 0.01607 0.89635 1.00000
O13 O 0.68880 0.83342 0.77277 1.00000
O14 O 0.18880 0.66658 0.22723 1.00000
O15 O 0.31120 0.16658 0.22723 1.00000
O16 O 0.81120 0.33342 0.77277 1.00000
O17 O 0.69730 0.10746 0.53764 1.00000
O18 O 0.19730 0.39254 0.46236 1.00000
O19 O 0.30270 0.89254 0.46236 1.00000
O20 O 0.80270 0.60746 0.53764 1.00000
