NaS2N(O2F)2
Alexandria ALEXAlex-ID: agm005254968 · Space group: P2_1/c (#14)
Basic Information
Formula
NaS2N(O2F)2
Alex-ID
agm005254968
Elements
5
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,235.09
ų
Cell a
9.5729
Å
Cell b
12.1409
Å
Cell c
13.1159
Å
α angle
90.00
°
β angle
125.88
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaS2N(O2F)2
Na
8.00 · 10.0%
S
16.00 · 20.0%
N
8.00 · 10.0%
O
32.00 · 40.0%
F
16.00 · 20.0%
Energy & Stability
Energy above hull
0.0897
eV/atom
Formation energy
-1.8715
eV/atom
Corrected total energy
-471.3236
eV
Raw total energy
-438.2350
eV
Electronic Structure
Indirect band gap
5.3230
eV
Direct band gap
5.3288
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
ABC2D2E4_48_spg14
Decomposition
NaSO3F SN SOF2 SO2 N2
Computed at
2024-10-14 17:41:16
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: agm005254968).
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 agm005254968
data_agm005254968
_cell_length_a 9.57293
_cell_length_b 12.14086
_cell_length_c 13.11588
_cell_angle_alpha 90.00000
_cell_angle_beta 125.88198
_cell_angle_gamma 90.00000
_cell_volume 1235.08843
_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 0.28119 0.48904 0.74235 1.00000
Na2 Na 0.28119 0.01096 0.24235 1.00000
Na3 Na 0.71881 0.51096 0.25765 1.00000
Na4 Na 0.71881 0.98904 0.75765 1.00000
Na5 Na 0.56109 0.66907 0.66996 1.00000
Na6 Na 0.56109 0.83093 0.16996 1.00000
Na7 Na 0.43891 0.33093 0.33004 1.00000
Na8 Na 0.43891 0.16907 0.83004 1.00000
S1 S 0.45944 0.86304 0.83071 1.00000
S2 S 0.45944 0.63696 0.33071 1.00000
S3 S 0.54056 0.13696 0.16929 1.00000
S4 S 0.54056 0.36304 0.66929 1.00000
S5 S 0.11791 0.64857 0.46118 1.00000
S6 S 0.11791 0.85143 0.96118 1.00000
S7 S 0.88209 0.35143 0.53882 1.00000
S8 S 0.88209 0.14857 0.03882 1.00000
S9 S 0.04346 0.85486 0.34407 1.00000
S10 S 0.04346 0.64514 0.84407 1.00000
S11 S 0.95654 0.14514 0.65593 1.00000
S12 S 0.95654 0.35486 0.15593 1.00000
S13 S 0.61036 0.67504 0.97404 1.00000
S14 S 0.61036 0.82496 0.47404 1.00000
S15 S 0.38964 0.32496 0.02596 1.00000
S16 S 0.38964 0.17504 0.52596 1.00000
N1 N 0.53228 0.79477 0.95586 1.00000
N2 N 0.53228 0.70523 0.45586 1.00000
N3 N 0.46772 0.20523 0.04414 1.00000
N4 N 0.46772 0.29477 0.54414 1.00000
N5 N 0.16708 0.76838 0.45011 1.00000
N6 N 0.16708 0.73162 0.95011 1.00000
N7 N 0.83292 0.23162 0.54989 1.00000
N8 N 0.83292 0.26838 0.04989 1.00000
O1 O 0.54476 0.84242 0.77081 1.00000
O2 O 0.54476 0.65758 0.27081 1.00000
O3 O 0.45524 0.15758 0.22919 1.00000
O4 O 0.45524 0.34242 0.72919 1.00000
O5 O 0.53731 0.61067 0.86074 1.00000
O6 O 0.53731 0.88933 0.36074 1.00000
O7 O 0.46269 0.38933 0.13926 1.00000
O8 O 0.46269 0.11067 0.63926 1.00000
O9 O 0.94411 0.62665 0.41923 1.00000
O10 O 0.94411 0.87335 0.91923 1.00000
O11 O 0.05589 0.37335 0.58077 1.00000
O12 O 0.05589 0.12665 0.08077 1.00000
O13 O 0.62759 0.62625 0.08052 1.00000
O14 O 0.62759 0.87375 0.58052 1.00000
O15 O 0.37241 0.37375 0.91948 1.00000
O16 O 0.37241 0.12625 0.41948 1.00000
O17 O 0.86345 0.82683 0.26375 1.00000
O18 O 0.86345 0.67317 0.76375 1.00000
O19 O 0.13655 0.17317 0.73625 1.00000
O20 O 0.13655 0.32683 0.23625 1.00000
O21 O 0.12384 0.89824 0.28845 1.00000
O22 O 0.12384 0.60176 0.78845 1.00000
O23 O 0.87616 0.10176 0.71155 1.00000
O24 O 0.87616 0.39824 0.21155 1.00000
O25 O 0.43155 0.97435 0.85005 1.00000
O26 O 0.43155 0.52565 0.35005 1.00000
O27 O 0.56845 0.02565 0.14995 1.00000
O28 O 0.56845 0.47435 0.64995 1.00000
O29 O 0.25804 0.60652 0.58259 1.00000
O30 O 0.25804 0.89348 0.08259 1.00000
O31 O 0.74196 0.39348 0.41741 1.00000
O32 O 0.74196 0.10652 0.91741 1.00000
F1 F 0.27080 0.81279 0.73415 1.00000
F2 F 0.27080 0.68721 0.23415 1.00000
F3 F 0.72920 0.18721 0.26585 1.00000
F4 F 0.72920 0.31279 0.76585 1.00000
F5 F 0.13518 0.58053 0.36352 1.00000
F6 F 0.13518 0.91947 0.86352 1.00000
F7 F 0.86482 0.41947 0.63648 1.00000
F8 F 0.86482 0.08053 0.13648 1.00000
F9 F 0.05678 0.95298 0.43068 1.00000
F10 F 0.05678 0.54702 0.93068 1.00000
F11 F 0.94322 0.04702 0.56932 1.00000
F12 F 0.94322 0.45298 0.06932 1.00000
F13 F 0.80329 0.69814 0.01948 1.00000
F14 F 0.80329 0.80186 0.51948 1.00000
F15 F 0.19671 0.30186 0.98052 1.00000
F16 F 0.19671 0.19814 0.48052 1.00000
