Na4P4H10N4O11
Alexandria ALEXAlex-ID: agm005220038 · Space group: P-1 (#2)
Basic Information
Formula
Na4P4H10N4O11
Alex-ID
agm005220038
Elements
5
Sites
66
Space group
P-1 (#2)
Crystal system
triclinic
Volume
714.17
ų
Cell a
8.5316
Å
Cell b
8.6027
Å
Cell c
10.1027
Å
α angle
83.61
°
β angle
75.74
°
γ angle
88.10
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4P4H10N4O11
Na
8.00 · 12.1%
P
8.00 · 12.1%
H
20.00 · 30.3%
N
8.00 · 12.1%
O
22.00 · 33.3%
Energy & Stability
Energy above hull
0.0626
eV/atom
Formation energy
-1.7077
eV/atom
Corrected total energy
-404.0362
eV
Raw total energy
-388.5858
eV
Electronic Structure
Indirect band gap
4.5780
eV
Direct band gap
4.5780
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B4C4D10E11_0_spg2
Decomposition
NaPH3NO3 PHN2 Na4P2O7
Computed at
2023-05-25 08:08:49.457309
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: agm005220038).
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 agm005220038
data_agm005220038
_cell_length_a 8.53158
_cell_length_b 8.60266
_cell_length_c 10.10270
_cell_angle_alpha 83.61404
_cell_angle_beta 75.74124
_cell_angle_gamma 88.10063
_cell_volume 714.16560
_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 0.16438 0.61942 0.05565 1.00000
Na2 Na 0.83562 0.38058 0.94435 1.00000
Na3 Na 0.95539 0.67594 0.41009 1.00000
Na4 Na 0.04461 0.32406 0.58991 1.00000
Na5 Na 0.47636 0.38203 0.88915 1.00000
Na6 Na 0.52364 0.61797 0.11085 1.00000
Na7 Na 0.90393 0.07540 0.39621 1.00000
Na8 Na 0.09607 0.92460 0.60379 1.00000
P1 P 0.27776 0.26623 0.23564 1.00000
P2 P 0.72224 0.73377 0.76436 1.00000
P3 P 0.63487 0.91132 0.25954 1.00000
P4 P 0.36513 0.08868 0.74046 1.00000
P5 P 0.28449 0.91313 0.24437 1.00000
P6 P 0.71551 0.08687 0.75563 1.00000
P7 P 0.61529 0.26248 0.27627 1.00000
P8 P 0.38471 0.73752 0.72373 1.00000
H1 H 0.99870 0.42034 0.26708 1.00000
H2 H 0.00130 0.57966 0.73292 1.00000
H3 H 0.84836 0.48716 0.21358 1.00000
H4 H 0.15164 0.51284 0.78642 1.00000
H5 H 0.67582 0.11904 0.09043 1.00000
H6 H 0.32418 0.88096 0.90957 1.00000
H7 H 0.37210 0.21237 0.43399 1.00000
H8 H 0.62790 0.78763 0.56601 1.00000
H9 H 0.87692 0.81469 0.05025 1.00000
H10 H 0.12308 0.18531 0.94975 1.00000
H11 H 0.01034 0.90133 0.93113 1.00000
H12 H 0.98966 0.09867 0.06887 1.00000
H13 H 0.32349 0.10807 0.05865 1.00000
H14 H 0.67651 0.89193 0.94135 1.00000
H15 H 0.74416 0.38985 0.48712 1.00000
H16 H 0.25584 0.61015 0.51288 1.00000
H17 H 0.40094 0.84711 0.42915 1.00000
H18 H 0.59906 0.15289 0.57085 1.00000
H19 H 0.70524 0.52068 0.58870 1.00000
H20 H 0.29476 0.47932 0.41130 1.00000
N1 N 0.43541 0.89077 0.32667 1.00000
N2 N 0.56459 0.10923 0.67333 1.00000
N3 N 0.30496 0.09676 0.16379 1.00000
N4 N 0.69504 0.90324 0.83621 1.00000
N5 N 0.41135 0.26970 0.33593 1.00000
N6 N 0.58865 0.73030 0.66407 1.00000
N7 N 0.66908 0.10143 0.19394 1.00000
N8 N 0.33092 0.89857 0.80606 1.00000
O1 O 0.99334 0.81115 0.99979 1.00000
O2 O 0.00666 0.18885 0.00021 1.00000
O3 O 0.95253 0.51782 0.22864 1.00000
O4 O 0.04747 0.48218 0.77136 1.00000
O5 O 0.11188 0.26978 0.33511 1.00000
O6 O 0.88812 0.73022 0.66489 1.00000
O7 O 0.71967 0.87399 0.37488 1.00000
O8 O 0.28033 0.12601 0.62512 1.00000
O9 O 0.68310 0.24571 0.40255 1.00000
O10 O 0.31690 0.75429 0.59745 1.00000
O11 O 0.12870 0.89972 0.35774 1.00000
O12 O 0.87130 0.10028 0.64226 1.00000
O13 O 0.79359 0.45803 0.53871 1.00000
O14 O 0.20641 0.54197 0.46129 1.00000
O15 O 0.67067 0.40107 0.17012 1.00000
O16 O 0.32933 0.59893 0.82988 1.00000
O17 O 0.68421 0.82190 0.13372 1.00000
O18 O 0.31579 0.17810 0.86628 1.00000
O19 O 0.32343 0.39722 0.11991 1.00000
O20 O 0.67657 0.60278 0.88009 1.00000
O21 O 0.30926 0.80553 0.13157 1.00000
O22 O 0.69074 0.19447 0.86843 1.00000
