NaP3H10(NO5)2

Alexandria ALEX

Alex-ID: agm005251385 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

NaP3H10(NO5)2

Alex-ID

agm005251385

Elements

Sites

104

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,080.29

Å³

Cell a

11.7106

Cell b

6.9198

Cell c

13.8569

α angle

74.17

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaP3H10(NO5)2

4.00 · 3.8%

12.00 · 11.5%

40.00 · 38.5%

8.00 · 7.7%

40.00 · 38.5%

Energy & Stability

Energy above hull

0.0172

eV/atom

Formation energy

-1.7577

eV/atom

Corrected total energy

-644.5288

Raw total energy

-616.4372

Electronic Structure

Indirect band gap

5.1022

Direct band gap

5.1022

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

AB2C3D10E10_0_spg14

Decomposition

NaPO3 PH6NO4 PH4NO3

Computed at

2023-05-21 06:11:15.167136

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: agm005251385).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005251385
data_agm005251385
_cell_length_a     11.71060
_cell_length_b     6.91978
_cell_length_c     13.85687
_cell_angle_alpha  74.16732
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1080.28881
_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
  Na1 Na 0.70422 0.86505 0.71743 1.00000
  Na2 Na 0.79578 0.86505 0.21743 1.00000
  Na3 Na 0.29578 0.13495 0.28257 1.00000
  Na4 Na 0.20422 0.13495 0.78257 1.00000
  P1 P 0.96212 0.82721 0.85109 1.00000
  P2 P 0.53788 0.82721 0.35109 1.00000
  P3 P 0.03788 0.17279 0.14891 1.00000
  P4 P 0.46212 0.17279 0.64891 1.00000
  P5 P 0.83056 0.41357 0.13810 1.00000
  P6 P 0.66944 0.41357 0.63810 1.00000
  P7 P 0.16944 0.58643 0.86190 1.00000
  P8 P 0.33056 0.58643 0.36190 1.00000
  P9 P 0.75397 0.77569 0.98051 1.00000
  P10 P 0.74603 0.77569 0.48051 1.00000
  P11 P 0.24603 0.22431 0.01949 1.00000
  P12 P 0.25397 0.22431 0.51949 1.00000
  H1 H 0.88048 0.46767 0.82886 1.00000
  H2 H 0.61952 0.46767 0.32886 1.00000
  H3 H 0.11952 0.53233 0.17114 1.00000
  H4 H 0.38048 0.53233 0.67114 1.00000
  H5 H 0.83566 0.26451 0.92029 1.00000
  H6 H 0.66434 0.26451 0.42029 1.00000
  H7 H 0.16434 0.73549 0.07971 1.00000
  H8 H 0.33566 0.73549 0.57971 1.00000
  H9 H 0.80700 0.28162 0.79692 1.00000
  H10 H 0.69300 0.28162 0.29692 1.00000
  H11 H 0.19300 0.71838 0.20308 1.00000
  H12 H 0.30700 0.71838 0.70308 1.00000
  H13 H 0.43925 0.76802 0.65867 1.00000
  H14 H 0.06075 0.76802 0.15867 1.00000
  H15 H 0.56075 0.23198 0.34133 1.00000
  H16 H 0.93925 0.23198 0.84133 1.00000
  H17 H 0.89883 0.05999 0.56196 1.00000
  H18 H 0.60117 0.05999 0.06196 1.00000
  H19 H 0.10117 0.94001 0.43804 1.00000
  H20 H 0.39883 0.94001 0.93804 1.00000
  H21 H 0.45245 0.71798 0.01091 1.00000
  H22 H 0.04755 0.71798 0.51091 1.00000
  H23 H 0.54755 0.28202 0.98909 1.00000
  H24 H 0.95245 0.28202 0.48909 1.00000
  H25 H 0.02372 0.16521 0.59438 1.00000
  H26 H 0.47628 0.16521 0.09438 1.00000
  H27 H 0.97628 0.83479 0.40562 1.00000
  H28 H 0.52372 0.83479 0.90562 1.00000
  H29 H 0.39286 0.73907 0.89495 1.00000
  H30 H 0.10714 0.73907 0.39495 1.00000
  H31 H 0.60714 0.26093 0.10505 1.00000
  H32 H 0.89286 0.26093 0.60505 1.00000
  H33 H 0.06035 0.53000 0.68400 1.00000
  H34 H 0.43965 0.53000 0.18400 1.00000
  H35 H 0.93965 0.47000 0.31600 1.00000
  H36 H 0.56035 0.47000 0.81600 1.00000
  H37 H 0.95471 0.66659 0.66468 1.00000
  H38 H 0.54529 0.66659 0.16468 1.00000
  H39 H 0.04529 0.33341 0.33532 1.00000
  H40 H 0.45471 0.33341 0.83532 1.00000
  N1 N 0.86547 0.31226 0.84828 1.00000
  N2 N 0.63453 0.31226 0.34828 1.00000
  N3 N 0.13453 0.68774 0.15172 1.00000
  N4 N 0.36547 0.68774 0.65172 1.00000
  N5 N 0.44224 0.80950 0.93690 1.00000
  N6 N 0.05776 0.80950 0.43690 1.00000
  N7 N 0.55776 0.19050 0.06310 1.00000
  N8 N 0.94224 0.19050 0.56310 1.00000
  O1 O 0.51383 0.97013 0.69273 1.00000
  O2 O 0.98617 0.97013 0.19273 1.00000
  O3 O 0.48617 0.02987 0.30727 1.00000
  O4 O 0.01383 0.02987 0.80727 1.00000
  O5 O 0.39563 0.27082 0.71613 1.00000
  O6 O 0.10437 0.27082 0.21613 1.00000
  O7 O 0.60437 0.72918 0.28387 1.00000
  O8 O 0.89563 0.72918 0.78387 1.00000
  O9 O 0.05947 0.67055 0.91084 1.00000
  O10 O 0.44053 0.67055 0.41084 1.00000
  O11 O 0.94053 0.32945 0.08916 1.00000
  O12 O 0.55947 0.32945 0.58916 1.00000
  O13 O 0.38547 0.15881 0.55359 1.00000
  O14 O 0.11453 0.15881 0.05359 1.00000
  O15 O 0.61453 0.84119 0.44641 1.00000
  O16 O 0.88547 0.84119 0.94641 1.00000
  O17 O 0.24616 0.76059 0.81266 1.00000
  O18 O 0.25384 0.76059 0.31266 1.00000
  O19 O 0.75384 0.23941 0.18734 1.00000
  O20 O 0.74616 0.23941 0.68734 1.00000
  O21 O 0.13206 0.44734 0.80193 1.00000
  O22 O 0.36794 0.44734 0.30193 1.00000
  O23 O 0.86794 0.55266 0.19807 1.00000
  O24 O 0.63206 0.55266 0.69807 1.00000
  O25 O 0.73064 0.53435 0.53403 1.00000
  O26 O 0.76936 0.53435 0.03403 1.00000
  O27 O 0.26936 0.46565 0.46597 1.00000
  O28 O 0.23064 0.46565 0.96597 1.00000
  O29 O 0.27748 0.11382 0.94419 1.00000
  O30 O 0.22252 0.11382 0.44419 1.00000
  O31 O 0.72252 0.88618 0.05581 1.00000
  O32 O 0.77748 0.88618 0.55581 1.00000
  O33 O 0.67894 0.79348 0.89129 1.00000
  O34 O 0.82106 0.79348 0.39129 1.00000
  O35 O 0.32106 0.20652 0.10871 1.00000
  O36 O 0.17894 0.20652 0.60871 1.00000
  O37 O 0.50424 0.40935 0.86926 1.00000
  O38 O 0.99576 0.40935 0.36926 1.00000
  O39 O 0.49576 0.59065 0.13074 1.00000
  O40 O 0.00424 0.59065 0.63074 1.00000

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