Ni2P(HO2)3

Alexandria ALEX

Alex-ID: agm007755213 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Ni2P(HO2)3

Alex-ID

agm007755213

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

925.04

Å³

Cell a

7.8973

Cell b

9.8396

Cell c

12.2617

α angle

76.13

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ni2P(HO2)3

16.00 · 16.7%

8.00 · 8.3%

24.00 · 25.0%

48.00 · 50.0%

Energy & Stability

Energy above hull

0.0033

eV/atom

Formation energy

-1.6595

eV/atom

Corrected total energy

-610.8774

Raw total energy

-542.5435

Electronic Structure

Indirect band gap

3.3725

Direct band gap

3.3884

DOS at Fermi level

0.0000

Total magnetisation

31.9916

μB

Additional Information

Prototype ID

AB2C3D6_83_spg14

Decomposition

Ni2PHO5 H2O

Computed at

2024-11-07 23:12:35.422156

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: agm007755213).

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 agm007755213
data_agm007755213
_cell_length_a     7.89731
_cell_length_b     9.83957
_cell_length_c     12.26169
_cell_angle_alpha  76.13217
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       925.03563
_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 0.55035 0.88857 0.59550 1.00000
  Ni2 Ni 0.05035 0.61143 0.40450 1.00000
  Ni3 Ni 0.44965 0.11143 0.40450 1.00000
  Ni4 Ni 0.94965 0.38857 0.59550 1.00000
  Ni5 Ni 0.82433 0.95380 0.75149 1.00000
  Ni6 Ni 0.32433 0.54620 0.24851 1.00000
  Ni7 Ni 0.17567 0.04620 0.24851 1.00000
  Ni8 Ni 0.67567 0.45380 0.75149 1.00000
  Ni9 Ni 0.30020 0.63138 0.64497 1.00000
  Ni10 Ni 0.80020 0.86862 0.35503 1.00000
  Ni11 Ni 0.69980 0.36862 0.35503 1.00000
  Ni12 Ni 0.19980 0.13138 0.64497 1.00000
  Ni13 Ni 0.71835 0.95367 0.98666 1.00000
  Ni14 Ni 0.21835 0.54633 0.01334 1.00000
  Ni15 Ni 0.28165 0.04633 0.01334 1.00000
  Ni16 Ni 0.78165 0.45367 0.98666 1.00000
  P1 P 0.54047 0.71541 0.85362 1.00000
  P2 P 0.04047 0.78459 0.14638 1.00000
  P3 P 0.45953 0.28459 0.14638 1.00000
  P4 P 0.95953 0.21541 0.85362 1.00000
  P5 P 0.91353 0.71255 0.61473 1.00000
  P6 P 0.41353 0.78745 0.38527 1.00000
  P7 P 0.08647 0.28745 0.38527 1.00000
  P8 P 0.58647 0.21255 0.61473 1.00000
  H1 H 0.24870 0.45738 0.52699 1.00000
  H2 H 0.74870 0.04262 0.47301 1.00000
  H3 H 0.75130 0.54262 0.47301 1.00000
  H4 H 0.25130 0.95738 0.52699 1.00000
  H5 H 0.09822 0.88283 0.69559 1.00000
  H6 H 0.59822 0.61717 0.30441 1.00000
  H7 H 0.90178 0.11717 0.30441 1.00000
  H8 H 0.40178 0.38283 0.69559 1.00000
  H9 H 0.02990 0.66327 0.83693 1.00000
  H10 H 0.52990 0.83673 0.16307 1.00000
  H11 H 0.97010 0.33673 0.16307 1.00000
  H12 H 0.47010 0.16327 0.83693 1.00000
  H13 H 0.97093 0.71653 0.94797 1.00000
  H14 H 0.47093 0.78347 0.05203 1.00000
  H15 H 0.02907 0.28347 0.05203 1.00000
  H16 H 0.52907 0.21653 0.94797 1.00000
  H17 H 0.29604 0.83876 0.91581 1.00000
  H18 H 0.79604 0.66124 0.08419 1.00000
  H19 H 0.70396 0.16124 0.08419 1.00000
  H20 H 0.20396 0.33876 0.91581 1.00000
  H21 H 0.16368 0.94663 0.83487 1.00000
  H22 H 0.66368 0.55337 0.16513 1.00000
  H23 H 0.83632 0.05337 0.16513 1.00000
  H24 H 0.33632 0.44663 0.83487 1.00000
  O1 O 0.44717 0.75522 0.73873 1.00000
  O2 O 0.94717 0.74478 0.26127 1.00000
  O3 O 0.55283 0.24478 0.26127 1.00000
  O4 O 0.05283 0.25522 0.73873 1.00000
  O5 O 0.64637 0.57950 0.86158 1.00000
  O6 O 0.14637 0.92050 0.13842 1.00000
  O7 O 0.35363 0.42050 0.13842 1.00000
  O8 O 0.85363 0.07950 0.86158 1.00000
  O9 O 0.65724 0.83940 0.86709 1.00000
  O10 O 0.15724 0.66060 0.13291 1.00000
  O11 O 0.34276 0.16060 0.13291 1.00000
  O12 O 0.84276 0.33940 0.86709 1.00000
  O13 O 0.40817 0.69263 0.95144 1.00000
  O14 O 0.90817 0.80737 0.04856 1.00000
  O15 O 0.59183 0.30737 0.04856 1.00000
  O16 O 0.09183 0.19263 0.95144 1.00000
  O17 O 0.44272 0.74275 0.51482 1.00000
  O18 O 0.94272 0.75725 0.48518 1.00000
  O19 O 0.55728 0.25725 0.48518 1.00000
  O20 O 0.05728 0.24275 0.51482 1.00000
  O21 O 0.84677 0.56019 0.64746 1.00000
  O22 O 0.34677 0.93981 0.35254 1.00000
  O23 O 0.15323 0.43981 0.35254 1.00000
  O24 O 0.65323 0.06019 0.64746 1.00000
  O25 O 0.78740 0.81154 0.65242 1.00000
  O26 O 0.28740 0.68846 0.34758 1.00000
  O27 O 0.21260 0.18846 0.34758 1.00000
  O28 O 0.71260 0.31154 0.65242 1.00000
  O29 O 0.08404 0.72032 0.67748 1.00000
  O30 O 0.58404 0.77968 0.32252 1.00000
  O31 O 0.91596 0.27968 0.32252 1.00000
  O32 O 0.41596 0.22032 0.67748 1.00000
  O33 O 0.00943 0.63452 0.91908 1.00000
  O34 O 0.50943 0.86548 0.08092 1.00000
  O35 O 0.99057 0.36548 0.08092 1.00000
  O36 O 0.49057 0.13452 0.91908 1.00000
  O37 O 0.16510 0.51240 0.55619 1.00000
  O38 O 0.66510 0.98760 0.44381 1.00000
  O39 O 0.83490 0.48760 0.44381 1.00000
  O40 O 0.33490 0.01240 0.55619 1.00000
  O41 O 0.06674 0.96787 0.72126 1.00000
  O42 O 0.56674 0.53213 0.27874 1.00000
  O43 O 0.93326 0.03213 0.27874 1.00000
  O44 O 0.43326 0.46787 0.72126 1.00000
  O45 O 0.23920 0.93153 0.90384 1.00000
  O46 O 0.73920 0.56847 0.09616 1.00000
  O47 O 0.76080 0.06847 0.09616 1.00000
  O48 O 0.26080 0.43153 0.90384 1.00000

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