NaH2CSO4F3
Alexandria ALEXAlex-ID: agm006229218 · Space group: Pnma (#62)
Basic Information
Formula
NaH2CSO4F3
Alex-ID
agm006229218
Elements
6
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
638.63
ų
Cell a
5.3988
Å
Cell b
6.5594
Å
Cell c
18.0339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaH2CSO4F3
Na
4.00 · 8.3%
H
8.00 · 16.7%
C
4.00 · 8.3%
S
4.00 · 8.3%
O
16.00 · 33.3%
F
12.00 · 25.0%
Energy & Stability
Energy above hull
0.1624
eV/atom
Formation energy
-1.8779
eV/atom
Corrected total energy
-271.1167
eV
Raw total energy
-257.2262
eV
Electronic Structure
Indirect band gap
5.8064
eV
Direct band gap
5.8064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E3F4_2_spg62
Decomposition
SOF2 H3SO4F CO2 NaHF2 S8O SO2
Computed at
2024-11-07 13:59:44
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: agm006229218).
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 agm006229218
data_agm006229218
_cell_length_a 5.39880
_cell_length_b 6.55943
_cell_length_c 18.03390
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 638.63455
_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 0.75000 0.93929 0.26492 1.00000
Na2 Na 0.75000 0.43929 0.23508 1.00000
Na3 Na 0.25000 0.06071 0.73508 1.00000
Na4 Na 0.25000 0.56071 0.76492 1.00000
H1 H 0.60321 0.27002 0.37285 1.00000
H2 H 0.89679 0.77002 0.12715 1.00000
H3 H 0.10321 0.72998 0.62715 1.00000
H4 H 0.39679 0.22998 0.87285 1.00000
H5 H 0.39679 0.72998 0.62715 1.00000
H6 H 0.10321 0.22998 0.87285 1.00000
H7 H 0.89679 0.27002 0.37285 1.00000
H8 H 0.60321 0.77002 0.12715 1.00000
C1 C 0.25000 0.77039 0.42987 1.00000
C2 C 0.25000 0.27039 0.07013 1.00000
C3 C 0.75000 0.22961 0.57013 1.00000
C4 C 0.75000 0.72961 0.92987 1.00000
S1 S 0.25000 0.61113 0.34399 1.00000
S2 S 0.25000 0.11113 0.15601 1.00000
S3 S 0.75000 0.38887 0.65601 1.00000
S4 S 0.75000 0.88887 0.84399 1.00000
O1 O 0.75000 0.22168 0.34614 1.00000
O2 O 0.75000 0.72168 0.15386 1.00000
O3 O 0.25000 0.77832 0.65386 1.00000
O4 O 0.25000 0.27832 0.84614 1.00000
O5 O 0.25000 0.40139 0.37134 1.00000
O6 O 0.25000 0.90139 0.12866 1.00000
O7 O 0.75000 0.59861 0.62866 1.00000
O8 O 0.75000 0.09861 0.87134 1.00000
O9 O 0.47744 0.67162 0.30584 1.00000
O10 O 0.02256 0.17162 0.19416 1.00000
O11 O 0.97744 0.32838 0.69416 1.00000
O12 O 0.52256 0.82838 0.80584 1.00000
O13 O 0.52256 0.32838 0.69416 1.00000
O14 O 0.97744 0.82838 0.80584 1.00000
O15 O 0.02256 0.67162 0.30584 1.00000
O16 O 0.47744 0.17162 0.19416 1.00000
F1 F 0.25000 0.97125 0.41199 1.00000
F2 F 0.25000 0.47125 0.08801 1.00000
F3 F 0.75000 0.02875 0.58801 1.00000
F4 F 0.75000 0.52875 0.91199 1.00000
F5 F 0.45372 0.73086 0.47130 1.00000
F6 F 0.04628 0.23086 0.02870 1.00000
F7 F 0.95372 0.26914 0.52870 1.00000
F8 F 0.54628 0.76914 0.97130 1.00000
F9 F 0.54628 0.26914 0.52870 1.00000
F10 F 0.95372 0.76914 0.97130 1.00000
F11 F 0.04628 0.73086 0.47130 1.00000
F12 F 0.45372 0.23086 0.02870 1.00000
