Zn4P3H10C2NO13
Alexandria ALEXAlex-ID: agm005221111 · Space group: P2_1/c (#14)
Basic Information
Formula
Zn4P3H10C2NO13
Alex-ID
agm005221111
Elements
6
Sites
132
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,441.36
ų
Cell a
15.3875
Å
Cell b
5.3120
Å
Cell c
18.3458
Å
α angle
73.98
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zn4P3H10C2NO13
Zn
16.00 · 12.1%
P
12.00 · 9.1%
H
40.00 · 30.3%
C
8.00 · 6.1%
N
4.00 · 3.0%
O
52.00 · 39.4%
Energy & Stability
Energy above hull
0.0228
eV/atom
Formation energy
-1.6534
eV/atom
Corrected total energy
-796.6408
eV
Raw total energy
-760.1217
eV
Electronic Structure
Indirect band gap
3.8135
eV
Direct band gap
3.8502
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D4E10F13_1_spg14
Decomposition
Zn3(PO4)2 ZnPH4NO4 H2O H4C C
Computed at
2023-05-20 12:47:24.523275
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: agm005221111).
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 agm005221111
data_agm005221111
_cell_length_a 15.38754
_cell_length_b 5.31203
_cell_length_c 18.34578
_cell_angle_alpha 73.98320
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1441.35576
_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 0.59499 0.75537 0.45655 1.00000
Zn2 Zn 0.90501 0.75537 0.95655 1.00000
Zn3 Zn 0.40501 0.24463 0.54345 1.00000
Zn4 Zn 0.09499 0.24463 0.04345 1.00000
Zn5 Zn 0.74479 0.90474 0.18544 1.00000
Zn6 Zn 0.75521 0.90474 0.68544 1.00000
Zn7 Zn 0.25521 0.09526 0.81456 1.00000
Zn8 Zn 0.24479 0.09526 0.31456 1.00000
Zn9 Zn 0.90089 0.80728 0.49021 1.00000
Zn10 Zn 0.59911 0.80728 0.99021 1.00000
Zn11 Zn 0.09911 0.19272 0.50979 1.00000
Zn12 Zn 0.40089 0.19272 0.00979 1.00000
Zn13 Zn 0.76716 0.36055 0.44721 1.00000
Zn14 Zn 0.73284 0.36055 0.94721 1.00000
Zn15 Zn 0.23284 0.63945 0.55279 1.00000
Zn16 Zn 0.26716 0.63945 0.05279 1.00000
P1 P 0.75786 0.93989 0.35632 1.00000
P2 P 0.74214 0.93989 0.85632 1.00000
P3 P 0.24214 0.06011 0.64368 1.00000
P4 P 0.25786 0.06011 0.14368 1.00000
P5 P 0.38448 0.83430 0.44252 1.00000
P6 P 0.11552 0.83430 0.94252 1.00000
P7 P 0.61552 0.16570 0.55748 1.00000
P8 P 0.88448 0.16570 0.05748 1.00000
P9 P 0.59187 0.19509 0.08297 1.00000
P10 P 0.90813 0.19509 0.58297 1.00000
P11 P 0.40813 0.80491 0.91703 1.00000
P12 P 0.09187 0.80491 0.41703 1.00000
H1 H 0.97448 0.18299 0.18702 1.00000
H2 H 0.52552 0.18299 0.68702 1.00000
H3 H 0.02552 0.81701 0.81298 1.00000
H4 H 0.47448 0.81701 0.31298 1.00000
H5 H 0.91545 0.06840 0.26680 1.00000
H6 H 0.58455 0.06840 0.76680 1.00000
H7 H 0.08455 0.93160 0.73320 1.00000
H8 H 0.41545 0.93160 0.23320 1.00000
H9 H 0.02577 0.05112 0.27105 1.00000
H10 H 0.47423 0.05112 0.77105 1.00000
H11 H 0.97423 0.94888 0.72895 1.00000
H12 H 0.52577 0.94888 0.22895 1.00000
H13 H 0.78764 0.42348 0.16526 1.00000
H14 H 0.71236 0.42348 0.66526 1.00000
H15 H 0.21236 0.57652 0.83474 1.00000
H16 H 0.28764 0.57652 0.33474 1.00000
H17 H 0.77206 0.41669 0.25356 1.00000
H18 H 0.72794 0.41669 0.75356 1.00000
H19 H 0.22794 0.58331 0.74644 1.00000
H20 H 0.27206 0.58331 0.24644 1.00000
H21 H 0.91907 0.52317 0.25073 1.00000
H22 H 0.58093 0.52317 0.75073 1.00000
H23 H 0.08093 0.47683 0.74927 1.00000
H24 H 0.41907 0.47683 0.24927 1.00000
H25 H 0.99937 0.38804 0.32040 1.00000
H26 H 0.50063 0.38804 0.82040 1.00000
H27 H 0.00063 0.61196 0.67960 1.00000
H28 H 0.49937 0.61196 0.17960 1.00000
H29 H 0.07333 0.74921 0.22773 1.00000
H30 H 0.42667 0.74921 0.72773 1.00000
H31 H 0.92667 0.25079 0.77227 1.00000
H32 H 0.57333 0.25079 0.27227 1.00000
H33 H 0.02912 0.65212 0.14998 1.00000
H34 H 0.47088 0.65212 0.64998 1.00000
H35 H 0.97088 0.34788 0.85002 1.00000
H36 H 0.52912 0.34788 0.35002 1.00000
H37 H 0.11008 0.46085 0.20875 1.00000
H38 H 0.38992 0.46085 0.70875 1.00000
H39 H 0.88992 0.53915 0.79125 1.00000
H40 H 0.61008 0.53915 0.29125 1.00000
C1 C 0.98248 0.42580 0.26030 1.00000
C2 C 0.51752 0.42580 0.76030 1.00000
C3 C 0.01752 0.57420 0.73970 1.00000
C4 C 0.48248 0.57420 0.23970 1.00000
C5 C 0.05218 0.58136 0.20871 1.00000
C6 C 0.44782 0.58136 0.70871 1.00000
C7 C 0.94782 0.41864 0.79129 1.00000
C8 C 0.55218 0.41864 0.29129 1.00000
N1 N 0.97304 0.16309 0.24532 1.00000
N2 N 0.52696 0.16309 0.74532 1.00000
N3 N 0.02696 0.83691 0.75468 1.00000
N4 N 0.47304 0.83691 0.25468 1.00000
O1 O 0.66029 0.87886 0.36085 1.00000
O2 O 0.83971 0.87886 0.86085 1.00000
O3 O 0.33971 0.12114 0.63915 1.00000
O4 O 0.16029 0.12114 0.13915 1.00000
O5 O 0.47567 0.75970 0.41957 1.00000
O6 O 0.02433 0.75970 0.91957 1.00000
O7 O 0.52433 0.24030 0.58043 1.00000
O8 O 0.97567 0.24030 0.08043 1.00000
O9 O 0.38073 0.10300 0.45849 1.00000
O10 O 0.11927 0.10300 0.95849 1.00000
O11 O 0.61927 0.89700 0.54151 1.00000
O12 O 0.88073 0.89700 0.04151 1.00000
O13 O 0.35424 0.61537 0.51576 1.00000
O14 O 0.14576 0.61537 0.01576 1.00000
O15 O 0.64576 0.38463 0.48424 1.00000
O16 O 0.85424 0.38463 0.98424 1.00000
O17 O 0.79882 0.90957 0.28244 1.00000
O18 O 0.70118 0.90957 0.78244 1.00000
O19 O 0.20118 0.09043 0.71756 1.00000
O20 O 0.29882 0.09043 0.21756 1.00000
O21 O 0.62697 0.03827 0.16177 1.00000
O22 O 0.87303 0.03827 0.66177 1.00000
O23 O 0.37303 0.96173 0.83823 1.00000
O24 O 0.12697 0.96173 0.33823 1.00000
O25 O 0.32137 0.82678 0.37715 1.00000
O26 O 0.17863 0.82678 0.87715 1.00000
O27 O 0.67863 0.17322 0.62285 1.00000
O28 O 0.82137 0.17322 0.12285 1.00000
O29 O 0.49877 0.09366 0.07764 1.00000
O30 O 0.00123 0.09366 0.57764 1.00000
O31 O 0.50123 0.90634 0.92236 1.00000
O32 O 0.99877 0.90634 0.42236 1.00000
O33 O 0.64773 0.12437 0.01809 1.00000
O34 O 0.85227 0.12437 0.51809 1.00000
O35 O 0.35227 0.87563 0.98191 1.00000
O36 O 0.14773 0.87563 0.48191 1.00000
O37 O 0.59704 0.49073 0.07362 1.00000
O38 O 0.90296 0.49073 0.57362 1.00000
O39 O 0.40296 0.50927 0.92638 1.00000
O40 O 0.09704 0.50927 0.42638 1.00000
O41 O 0.80362 0.73562 0.42572 1.00000
O42 O 0.69638 0.73562 0.92572 1.00000
O43 O 0.19638 0.26438 0.57428 1.00000
O44 O 0.30362 0.26438 0.07428 1.00000
O45 O 0.77903 0.22304 0.35956 1.00000
O46 O 0.72097 0.22304 0.85956 1.00000
O47 O 0.22097 0.77696 0.64044 1.00000
O48 O 0.27903 0.77696 0.14044 1.00000
O49 O 0.76443 0.52130 0.20020 1.00000
O50 O 0.73557 0.52130 0.70020 1.00000
O51 O 0.23557 0.47870 0.79980 1.00000
O52 O 0.26443 0.47870 0.29980 1.00000
