Navigation

HEAS Data Platform · Materials Science Database

NaPH6NO4F

Alexandria ALEX

Alex-ID: agm005232117 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
NaPH6NO4F
Alex-ID
agm005232117
Elements
6
Sites
28
Space group
Pc (#7)
Crystal system
monoclinic
Volume
278.13
ų
Cell a
9.1445
Å
Cell b
4.9690
Å
Cell c
7.8411
Å
α angle
51.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPH6NO4F
Na
2.00 · 7.1%
P
2.00 · 7.1%
H
12.00 · 42.9%
N
2.00 · 7.1%
O
8.00 · 28.6%
F
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-1.7335
eV/atom
Corrected total energy
-159.2854
eV
Raw total energy
-153.6670
eV

Electronic Structure

Indirect band gap
4.8751
eV
Direct band gap
4.8941
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABCDE4F6_1_spg7

Decomposition

PH6NO4 NaF

Computed at

2023-05-11 07:28:41.512917

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: agm005232117).

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 agm005232117
data_agm005232117
_cell_length_a     9.14455
_cell_length_b     4.96895
_cell_length_c     7.84112
_cell_angle_alpha  51.31767
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.12926
_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 0.95275 0.59778 0.50548 1.00000
  Na2 Na 0.04725 0.59778 0.00548 1.00000
  P1 P 0.77658 0.99411 0.99683 1.00000
  P2 P 0.22342 0.99411 0.49683 1.00000
  H1 H 0.42051 0.34660 0.15917 1.00000
  H2 H 0.57949 0.34660 0.65917 1.00000
  H3 H 0.52040 0.36061 0.97048 1.00000
  H4 H 0.47960 0.36061 0.47048 1.00000
  H5 H 0.51097 0.71438 0.96361 1.00000
  H6 H 0.48903 0.71438 0.46361 1.00000
  H7 H 0.36269 0.58961 0.89465 1.00000
  H8 H 0.63731 0.58961 0.39465 1.00000
  H9 H 0.19195 0.94895 0.14564 1.00000
  H10 H 0.80805 0.94895 0.64564 1.00000
  H11 H 0.20836 0.18652 0.89419 1.00000
  H12 H 0.79164 0.18652 0.39419 1.00000
  N1 N 0.45436 0.50558 0.99491 1.00000
  N2 N 0.54564 0.50558 0.49491 1.00000
  O1 O 0.87166 0.04953 0.81807 1.00000
  O2 O 0.12834 0.04953 0.31807 1.00000
  O3 O 0.80787 0.66574 0.22736 1.00000
  O4 O 0.19213 0.66574 0.72736 1.00000
  O5 O 0.61338 0.06596 0.94026 1.00000
  O6 O 0.38662 0.06596 0.44026 1.00000
  O7 O 0.21363 0.94195 0.02466 1.00000
  O8 O 0.78637 0.94195 0.52466 1.00000
  F1 F 0.82712 0.30128 0.00549 1.00000
  F2 F 0.17288 0.30128 0.50549 1.00000
Get direct link