Ni3P4H48(NO15)2
Alexandria ALEXAlex-ID: agm005242733 · Space group: C2/m (#12)
Basic Information
Formula
Ni3P4H48(NO15)2
Alex-ID
agm005242733
Elements
5
Sites
87
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
744.51
ų
Cell a
6.1603
Å
Cell b
7.0180
Å
Cell c
17.5804
Å
α angle
101.51
°
β angle
91.44
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ni3P4H48(NO15)2
Ni
3.00 · 3.4%
P
4.00 · 4.6%
H
48.00 · 55.2%
N
2.00 · 2.3%
O
30.00 · 34.5%
Energy & Stability
Energy above hull
0.0609
eV/atom
Formation energy
-1.4057
eV/atom
Corrected total energy
-481.4497
eV
Raw total energy
-453.8890
eV
Electronic Structure
Indirect band gap
4.7895
eV
Direct band gap
4.7895
eV
DOS at Fermi level
0.0000
Total magnetisation
5.7304
μB
Additional Information
Prototype ID
A2B3C4D30E48_0_spg12
Decomposition
P2H9NO8 PH6NO4 Ni3P H2O Ni
Computed at
2024-10-19 05:20:43
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: agm005242733).
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 agm005242733
data_agm005242733
_cell_length_a 6.16030
_cell_length_b 7.01798
_cell_length_c 17.58039
_cell_angle_alpha 101.51338
_cell_angle_beta 91.43542
_cell_angle_gamma 90.00000
_cell_volume 744.51343
_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
Ni1 Ni 0.74695 0.16652 0.33304 1.00000
Ni2 Ni 0.25305 0.83348 0.66696 1.00000
Ni3 Ni 0.00000 0.50000 0.00000 1.00000
P1 P 0.33990 0.04759 0.09518 1.00000
P2 P 0.66010 0.95241 0.90482 1.00000
P3 P 0.37531 0.70488 0.40975 1.00000
P4 P 0.62469 0.29512 0.59025 1.00000
H1 H 0.31511 0.00696 0.01391 1.00000
H2 H 0.68489 0.99304 0.98609 1.00000
H3 H 0.58511 0.72180 0.44360 1.00000
H4 H 0.41489 0.27820 0.55640 1.00000
H5 H 0.37456 0.31917 0.40498 1.00000
H6 H 0.37456 0.08581 0.40498 1.00000
H7 H 0.62544 0.68083 0.59502 1.00000
H8 H 0.62544 0.91419 0.59502 1.00000
H9 H 0.79489 0.42911 0.46513 1.00000
H10 H 0.79489 0.03602 0.46513 1.00000
H11 H 0.20511 0.57089 0.53487 1.00000
H12 H 0.20511 0.96398 0.53487 1.00000
H13 H 0.99496 0.45950 0.41383 1.00000
H14 H 0.99496 0.95433 0.41383 1.00000
H15 H 0.00504 0.54050 0.58617 1.00000
H16 H 0.00504 0.04567 0.58617 1.00000
H17 H 0.19121 0.15486 0.30972 1.00000
H18 H 0.80879 0.84514 0.69028 1.00000
H19 H 0.07403 0.11211 0.22422 1.00000
H20 H 0.92597 0.88789 0.77578 1.00000
H21 H 0.55810 0.82144 0.28457 1.00000
H22 H 0.55810 0.46312 0.28457 1.00000
H23 H 0.44190 0.17856 0.71543 1.00000
H24 H 0.44190 0.53688 0.71543 1.00000
H25 H 0.57988 0.90391 0.20659 1.00000
H26 H 0.57988 0.30268 0.20659 1.00000
H27 H 0.42012 0.09609 0.79341 1.00000
H28 H 0.42012 0.69732 0.79341 1.00000
H29 H 0.04703 0.77439 0.91250 1.00000
H30 H 0.04703 0.13811 0.91250 1.00000
H31 H 0.95297 0.22561 0.08750 1.00000
H32 H 0.95297 0.86189 0.08750 1.00000
H33 H 0.29151 0.70385 0.92060 1.00000
H34 H 0.29151 0.21675 0.92060 1.00000
H35 H 0.70849 0.29615 0.07940 1.00000
H36 H 0.70849 0.78325 0.07940 1.00000
H37 H 0.33725 0.66441 0.09500 1.00000
H38 H 0.33725 0.43059 0.09500 1.00000
H39 H 0.66275 0.33559 0.90500 1.00000
H40 H 0.66275 0.56941 0.90500 1.00000
H41 H 0.14254 0.63417 0.26833 1.00000
H42 H 0.85746 0.36583 0.73167 1.00000
H43 H 0.90761 0.50149 0.24105 1.00000
H44 H 0.90761 0.73956 0.24105 1.00000
H45 H 0.09239 0.49851 0.75895 1.00000
H46 H 0.09239 0.26044 0.75895 1.00000
H47 H 0.05493 0.58719 0.17438 1.00000
H48 H 0.94507 0.41281 0.82562 1.00000
N1 N 0.00419 0.61576 0.23152 1.00000
N2 N 0.99581 0.38424 0.76848 1.00000
O1 O 0.46694 0.87615 0.11771 1.00000
O2 O 0.46694 0.24156 0.11771 1.00000
O3 O 0.53306 0.12385 0.88229 1.00000
O4 O 0.53306 0.75844 0.88229 1.00000
O5 O 0.10742 0.06334 0.12669 1.00000
O6 O 0.89258 0.93666 0.87331 1.00000
O7 O 0.40140 0.66028 0.32056 1.00000
O8 O 0.59860 0.33972 0.67944 1.00000
O9 O 0.26155 0.90215 0.43766 1.00000
O10 O 0.26155 0.53551 0.43766 1.00000
O11 O 0.73845 0.09785 0.56234 1.00000
O12 O 0.73845 0.46449 0.56234 1.00000
O13 O 0.42469 0.18815 0.37630 1.00000
O14 O 0.57531 0.81185 0.62370 1.00000
O15 O 0.83963 0.41805 0.41017 1.00000
O16 O 0.83963 0.99212 0.41017 1.00000
O17 O 0.16037 0.58195 0.58983 1.00000
O18 O 0.16037 0.00788 0.58983 1.00000
O19 O 0.04927 0.14069 0.28139 1.00000
O20 O 0.95073 0.85931 0.71861 1.00000
O21 O 0.65354 0.90342 0.25823 1.00000
O22 O 0.65354 0.35481 0.25823 1.00000
O23 O 0.34646 0.09658 0.74177 1.00000
O24 O 0.34646 0.64519 0.74177 1.00000
O25 O 0.13895 0.67711 0.93249 1.00000
O26 O 0.13895 0.25538 0.93249 1.00000
O27 O 0.86105 0.32289 0.06751 1.00000
O28 O 0.86105 0.74462 0.06751 1.00000
O29 O 0.24629 0.54275 0.08550 1.00000
O30 O 0.75371 0.45725 0.91450 1.00000
