ZnPH5CNClO3
Alexandria ALEXAlex-ID: agm005252914 · Space group: P2_1/c (#14)
Basic Information
Formula
ZnPH5CNClO3
Alex-ID
agm005252914
Elements
7
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
603.14
ų
Cell a
4.7750
Å
Cell b
8.2317
Å
Cell c
15.9193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.44
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnPH5CNClO3
Zn
4.00 · 7.7%
P
4.00 · 7.7%
H
20.00 · 38.5%
C
4.00 · 7.7%
N
4.00 · 7.7%
Cl
4.00 · 7.7%
O
12.00 · 23.1%
Energy & Stability
Energy above hull
0.0525
eV/atom
Formation energy
-1.2835
eV/atom
Corrected total energy
-291.5075
eV
Raw total energy
-283.0800
eV
Electronic Structure
Indirect band gap
4.6607
eV
Direct band gap
4.8514
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCDEF3G5_0_spg14
Decomposition
ZnPH4NO4 Zn2P2O7 ZnH4NCl3 PH4NO3 ZnP2 H4C C
Computed at
2024-10-05 04:12:05
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: agm005252914).
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 agm005252914
data_agm005252914
_cell_length_a 4.77497
_cell_length_b 8.23171
_cell_length_c 15.91932
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.44280
_cell_volume 603.13628
_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 0.59192 0.17255 0.18092 1.00000
Zn2 Zn 0.90808 0.32745 0.68092 1.00000
Zn3 Zn 0.40808 0.82745 0.81908 1.00000
Zn4 Zn 0.09192 0.67255 0.31908 1.00000
P1 P 0.97583 0.91769 0.16417 1.00000
P2 P 0.52417 0.58231 0.66417 1.00000
P3 P 0.02417 0.08231 0.83583 1.00000
P4 P 0.47583 0.41769 0.33583 1.00000
H1 H 0.55339 0.58363 0.12528 1.00000
H2 H 0.94661 0.91637 0.62528 1.00000
H3 H 0.44661 0.41637 0.87472 1.00000
H4 H 0.05339 0.08363 0.37472 1.00000
H5 H 0.35244 0.72020 0.14561 1.00000
H6 H 0.14756 0.77980 0.64561 1.00000
H7 H 0.64756 0.27980 0.85439 1.00000
H8 H 0.85244 0.22020 0.35439 1.00000
H9 H 0.36140 0.64192 0.04823 1.00000
H10 H 0.13860 0.85808 0.54823 1.00000
H11 H 0.63860 0.35808 0.95177 1.00000
H12 H 0.86140 0.14192 0.45177 1.00000
H13 H 0.86863 0.77189 0.02979 1.00000
H14 H 0.63137 0.72811 0.52979 1.00000
H15 H 0.13137 0.22811 0.97021 1.00000
H16 H 0.36863 0.27189 0.47021 1.00000
H17 H 0.66249 0.91960 0.04309 1.00000
H18 H 0.83751 0.58040 0.54309 1.00000
H19 H 0.33751 0.08040 0.95691 1.00000
H20 H 0.16249 0.41960 0.45691 1.00000
C1 C 0.74317 0.82367 0.07550 1.00000
C2 C 0.75683 0.67633 0.57550 1.00000
C3 C 0.25683 0.17633 0.92450 1.00000
C4 C 0.24317 0.32367 0.42450 1.00000
N1 N 0.48715 0.68432 0.10135 1.00000
N2 N 0.01285 0.81568 0.60135 1.00000
N3 N 0.51285 0.31568 0.89865 1.00000
N4 N 0.98715 0.18432 0.39865 1.00000
Cl1 Cl 0.80579 0.37223 0.08533 1.00000
Cl2 Cl 0.69421 0.12777 0.58533 1.00000
Cl3 Cl 0.19421 0.62777 0.91467 1.00000
Cl4 Cl 0.30579 0.87223 0.41467 1.00000
O1 O 0.24543 0.03384 0.12235 1.00000
O2 O 0.25457 0.46616 0.62235 1.00000
O3 O 0.75457 0.96616 0.87765 1.00000
O4 O 0.74543 0.53384 0.37765 1.00000
O5 O 0.54877 0.26649 0.29203 1.00000
O6 O 0.95123 0.23351 0.79203 1.00000
O7 O 0.45123 0.73351 0.70797 1.00000
O8 O 0.04877 0.76649 0.20797 1.00000
O9 O 0.80544 0.00864 0.22051 1.00000
O10 O 0.69456 0.49136 0.72051 1.00000
O11 O 0.19456 0.99136 0.77949 1.00000
O12 O 0.30544 0.50864 0.27949 1.00000
