Na2HSNO3

Alexandria ALEX

Alex-ID: agm005239799 · Space group: Pccn (#56)

Alexandria Database API

Basic Information

Formula

Na2HSNO3

Alex-ID

agm005239799

Elements

Sites

Space group

Pccn (#56)

Crystal system

orthorhombic

Volume

831.17

Å³

Cell a

8.2211

Cell b

17.0617

Cell c

5.9256

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2HSNO3

16.00 · 25.0%

8.00 · 12.5%

24.00 · 37.5%

Energy & Stability

Energy above hull

0.0688

eV/atom

Formation energy

-1.6659

eV/atom

Corrected total energy

-369.2747

Raw total energy

-347.1120

Electronic Structure

Indirect band gap

3.8460

Direct band gap

3.8460

DOS at Fermi level

0.0000

Total magnetisation

-0.0005

μB

Additional Information

Prototype ID

ABCD2E3_67_spg56

Decomposition

Na2SN2 Na(SN)2 NaN4 H3N Na2SO4

Computed at

2024-10-05 16:18:36

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: agm005239799).

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 agm005239799
data_agm005239799
_cell_length_a     8.22109
_cell_length_b     17.06170
_cell_length_c     5.92564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       831.16526
_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 0.10796 0.82940 0.12986 1.00000
  Na2 Na 0.39204 0.67060 0.12986 1.00000
  Na3 Na 0.60796 0.17060 0.37014 1.00000
  Na4 Na 0.89204 0.32940 0.37014 1.00000
  Na5 Na 0.89204 0.17060 0.87014 1.00000
  Na6 Na 0.60796 0.32940 0.87014 1.00000
  Na7 Na 0.39204 0.82940 0.62986 1.00000
  Na8 Na 0.10796 0.67060 0.62986 1.00000
  Na9 Na 0.68966 0.97135 0.65497 1.00000
  Na10 Na 0.81034 0.52865 0.65497 1.00000
  Na11 Na 0.18966 0.02865 0.84503 1.00000
  Na12 Na 0.31034 0.47135 0.84503 1.00000
  Na13 Na 0.31034 0.02865 0.34503 1.00000
  Na14 Na 0.18966 0.47135 0.34503 1.00000
  Na15 Na 0.81034 0.97135 0.15497 1.00000
  Na16 Na 0.68966 0.52865 0.15497 1.00000
  H1 H 0.82895 0.83022 0.47256 1.00000
  H2 H 0.67107 0.66978 0.47256 1.00000
  H3 H 0.32893 0.16978 0.02744 1.00000
  H4 H 0.17105 0.33022 0.02744 1.00000
  H5 H 0.17105 0.16978 0.52744 1.00000
  H6 H 0.32893 0.33022 0.52744 1.00000
  H7 H 0.67107 0.83022 0.97256 1.00000
  H8 H 0.82895 0.66978 0.97256 1.00000
  S1 S 0.03327 0.88202 0.63603 1.00000
  S2 S 0.46673 0.61798 0.63603 1.00000
  S3 S 0.53327 0.11798 0.86397 1.00000
  S4 S 0.96673 0.38202 0.86397 1.00000
  S5 S 0.96673 0.11798 0.36397 1.00000
  S6 S 0.53327 0.38202 0.36397 1.00000
  S7 S 0.46673 0.88202 0.13603 1.00000
  S8 S 0.03327 0.61798 0.13603 1.00000
  N1 N 0.91330 0.87198 0.42994 1.00000
  N2 N 0.58670 0.62802 0.42994 1.00000
  N3 N 0.41330 0.12802 0.07006 1.00000
  N4 N 0.08670 0.37198 0.07006 1.00000
  N5 N 0.08670 0.12802 0.57006 1.00000
  N6 N 0.41330 0.37198 0.57006 1.00000
  N7 N 0.58670 0.87198 0.92994 1.00000
  N8 N 0.91330 0.62802 0.92994 1.00000
  O1 O 0.95795 0.92570 0.83069 1.00000
  O2 O 0.54205 0.57430 0.83069 1.00000
  O3 O 0.45795 0.07430 0.66931 1.00000
  O4 O 0.04205 0.42570 0.66931 1.00000
  O5 O 0.04205 0.07430 0.16931 1.00000
  O6 O 0.45795 0.42570 0.16931 1.00000
  O7 O 0.54205 0.92570 0.33069 1.00000
  O8 O 0.95795 0.57430 0.33069 1.00000
  O9 O 0.09350 0.80488 0.72657 1.00000
  O10 O 0.40650 0.69512 0.72657 1.00000
  O11 O 0.59350 0.19512 0.77343 1.00000
  O12 O 0.90650 0.30488 0.77343 1.00000
  O13 O 0.90650 0.19512 0.27343 1.00000
  O14 O 0.59350 0.30488 0.27343 1.00000
  O15 O 0.40650 0.80488 0.22657 1.00000
  O16 O 0.09350 0.69512 0.22657 1.00000
  O17 O 0.17485 0.92779 0.55001 1.00000
  O18 O 0.32515 0.57221 0.55001 1.00000
  O19 O 0.67485 0.07221 0.94999 1.00000
  O20 O 0.82515 0.42779 0.94999 1.00000
  O21 O 0.82515 0.07221 0.44999 1.00000
  O22 O 0.67485 0.42779 0.44999 1.00000
  O23 O 0.32515 0.92779 0.05001 1.00000
  O24 O 0.17485 0.57221 0.05001 1.00000

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