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HEAS Data Platform · Materials Science Database

NiP3H12NO7

Alexandria ALEX

Alex-ID: agm005290166 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NiP3H12NO7
Alex-ID
agm005290166
Elements
5
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
979.46
ų
Cell a
15.0700
Å
Cell b
7.4317
Å
Cell c
9.8030
Å
α angle
63.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiP3H12NO7
Ni
4.00 · 4.2%
P
12.00 · 12.5%
H
48.00 · 50.0%
N
4.00 · 4.2%
O
28.00 · 29.2%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-1.1974
eV/atom
Corrected total energy
-529.1492
eV
Raw total energy
-500.8291
eV

Electronic Structure

Indirect band gap
4.6309
eV
Direct band gap
4.6309
eV
DOS at Fermi level
0.0000
Total magnetisation
7.8311
μB

Additional Information

Prototype ID

ABC3D7E12_0_spg14

Decomposition

PH6NO4 H2O NiP2

Computed at

2023-06-10 04:34:55.861889

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: agm005290166).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005290166
data_agm005290166
_cell_length_a     15.07001
_cell_length_b     7.43171
_cell_length_c     9.80297
_cell_angle_alpha  63.14143
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       979.45774
_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 0.82869 0.99316 0.90486 1.00000
  Ni2 Ni 0.32869 0.00684 0.59514 1.00000
  Ni3 Ni 0.17131 0.00684 0.09514 1.00000
  Ni4 Ni 0.67131 0.99316 0.40486 1.00000
  P1 P 0.34771 0.90208 0.95383 1.00000
  P2 P 0.15229 0.90208 0.45383 1.00000
  P3 P 0.67000 0.77079 0.80597 1.00000
  P4 P 0.07325 0.58186 0.22781 1.00000
  P5 P 0.17000 0.22921 0.69403 1.00000
  P6 P 0.84771 0.09792 0.54617 1.00000
  P7 P 0.33000 0.22921 0.19403 1.00000
  P8 P 0.83000 0.77079 0.30597 1.00000
  P9 P 0.92675 0.41814 0.77219 1.00000
  P10 P 0.57325 0.41814 0.27219 1.00000
  P11 P 0.42675 0.58186 0.72781 1.00000
  P12 P 0.65229 0.09792 0.04617 1.00000
  H1 H 0.64639 0.32201 0.55377 1.00000
  H2 H 0.40807 0.55903 0.36028 1.00000
  H3 H 0.30997 0.46376 0.45481 1.00000
  H4 H 0.95254 0.75794 0.84971 1.00000
  H5 H 0.61167 0.90890 0.82383 1.00000
  H6 H 0.06965 0.81190 0.51886 1.00000
  H7 H 0.69003 0.53624 0.54519 1.00000
  H8 H 0.88833 0.90890 0.32383 1.00000
  H9 H 0.00376 0.15359 0.04550 1.00000
  H10 H 0.84542 0.50452 0.69994 1.00000
  H11 H 0.38833 0.09110 0.17617 1.00000
  H12 H 0.04746 0.24206 0.15029 1.00000
  H13 H 0.14639 0.67799 0.94623 1.00000
  H14 H 0.63451 0.88834 0.11438 1.00000
  H15 H 0.90807 0.44097 0.13972 1.00000
  H16 H 0.35361 0.67799 0.44623 1.00000
  H17 H 0.34542 0.49548 0.80006 1.00000
  H18 H 0.87231 0.58122 0.39012 1.00000
  H19 H 0.19003 0.46376 0.95481 1.00000
  H20 H 0.62769 0.58122 0.89012 1.00000
  H21 H 0.50376 0.84641 0.45450 1.00000
  H22 H 0.80997 0.53624 0.04519 1.00000
  H23 H 0.49624 0.15359 0.54550 1.00000
  H24 H 0.13451 0.11166 0.38562 1.00000
  H25 H 0.68812 0.31837 0.71560 1.00000
  H26 H 0.85361 0.32201 0.05377 1.00000
  H27 H 0.56965 0.18810 0.98114 1.00000
  H28 H 0.45254 0.24206 0.65029 1.00000
  H29 H 0.02946 0.63156 0.33431 1.00000
  H30 H 0.59193 0.44097 0.63972 1.00000
  H31 H 0.36549 0.11166 0.88562 1.00000
  H32 H 0.12769 0.41878 0.60988 1.00000
  H33 H 0.54746 0.75794 0.34971 1.00000
  H34 H 0.11167 0.09110 0.67617 1.00000
  H35 H 0.52946 0.36844 0.16569 1.00000
  H36 H 0.43035 0.81190 0.01886 1.00000
  H37 H 0.31188 0.68163 0.28440 1.00000
  H38 H 0.47054 0.63156 0.83431 1.00000
  H39 H 0.81188 0.31837 0.21560 1.00000
  H40 H 0.37231 0.41878 0.10988 1.00000
  H41 H 0.86549 0.88834 0.61438 1.00000
  H42 H 0.99624 0.84641 0.95450 1.00000
  H43 H 0.18812 0.68163 0.78440 1.00000
  H44 H 0.97054 0.36844 0.66569 1.00000
  H45 H 0.09193 0.55903 0.86028 1.00000
  H46 H 0.15458 0.49548 0.30006 1.00000
  H47 H 0.65458 0.50452 0.19994 1.00000
  H48 H 0.93035 0.18810 0.48114 1.00000
  N1 N 0.15480 0.59430 0.88654 1.00000
  N2 N 0.65480 0.40570 0.61346 1.00000
  N3 N 0.84520 0.40570 0.11346 1.00000
  N4 N 0.34520 0.59430 0.38654 1.00000
  O1 O 0.82128 0.16184 0.66773 1.00000
  O2 O 0.48060 0.42415 0.70558 1.00000
  O3 O 0.51940 0.57585 0.29442 1.00000
  O4 O 0.78399 0.15149 0.41161 1.00000
  O5 O 0.24327 0.23959 0.10983 1.00000
  O6 O 0.75673 0.76041 0.89017 1.00000
  O7 O 0.59264 0.22254 0.41873 1.00000
  O8 O 0.74327 0.76041 0.39017 1.00000
  O9 O 0.32128 0.83816 0.83227 1.00000
  O10 O 0.44868 0.12966 0.62149 1.00000
  O11 O 0.28399 0.84851 0.08839 1.00000
  O12 O 0.09264 0.77746 0.08127 1.00000
  O13 O 0.55132 0.87034 0.37851 1.00000
  O14 O 0.67872 0.16184 0.16773 1.00000
  O15 O 0.71601 0.15149 0.91161 1.00000
  O16 O 0.94868 0.87034 0.87851 1.00000
  O17 O 0.01940 0.42415 0.20558 1.00000
  O18 O 0.67242 0.81381 0.63980 1.00000
  O19 O 0.05132 0.12966 0.12149 1.00000
  O20 O 0.21601 0.84851 0.58839 1.00000
  O21 O 0.90736 0.22254 0.91873 1.00000
  O22 O 0.98060 0.57585 0.79442 1.00000
  O23 O 0.82758 0.81381 0.13980 1.00000
  O24 O 0.17242 0.18619 0.86020 1.00000
  O25 O 0.17872 0.83816 0.33227 1.00000
  O26 O 0.25673 0.23959 0.60983 1.00000
  O27 O 0.32758 0.18619 0.36020 1.00000
  O28 O 0.40736 0.77746 0.58127 1.00000
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