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Na2H18SO9

Alexandria ALEX

Alex-ID: agm003280109 · Space group: P4_322 (#95)

Alexandria Database API

Basic Information

Formula
Na2H18SO9
Alex-ID
agm003280109
Elements
4
Sites
120
Space group
P4_322 (#95)
Crystal system
tetragonal
Volume
1,105.95
ų
Cell a
9.3298
Å
Cell b
9.3298
Å
Cell c
12.7056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2H18SO9
Na
8.00 · 6.7%
H
72.00 · 60.0%
S
4.00 · 3.3%
O
36.00 · 30.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.3671
eV/atom
Corrected total energy
-602.8648
eV
Raw total energy
-574.9285
eV

Electronic Structure

Indirect band gap
3.7785
eV
Direct band gap
3.8014
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4983
μB

Additional Information

Prototype ID

AB2C9D18_1_spg95

Decomposition

H2O Na2S

Computed at

2022-05-30 18:23:12.571696

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: agm003280109).

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 agm003280109
data_agm003280109
_cell_length_a     9.32976
_cell_length_b     9.32976
_cell_length_c     12.70560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1105.95185
_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 0.68937 0.50000 0.75000 1.00000
  Na2 Na 0.31063 0.50000 0.25000 1.00000
  Na3 Na 0.50000 0.68937 0.50000 1.00000
  Na4 Na 0.50000 0.31063 0.00000 1.00000
  Na5 Na 0.00000 0.85807 0.00000 1.00000
  Na6 Na 0.00000 0.14193 0.50000 1.00000
  Na7 Na 0.14193 0.00000 0.75000 1.00000
  Na8 Na 0.85807 0.00000 0.25000 1.00000
  H1 H 0.40093 0.49645 0.66215 1.00000
  H2 H 0.59907 0.50355 0.16215 1.00000
  H3 H 0.50355 0.40093 0.41215 1.00000
  H4 H 0.49645 0.59907 0.91215 1.00000
  H5 H 0.59907 0.49645 0.33785 1.00000
  H6 H 0.40093 0.50355 0.83785 1.00000
  H7 H 0.49645 0.40093 0.58785 1.00000
  H8 H 0.50355 0.59907 0.08785 1.00000
  H9 H 0.12041 0.79842 0.21131 1.00000
  H10 H 0.87959 0.20158 0.71131 1.00000
  H11 H 0.20158 0.12041 0.96131 1.00000
  H12 H 0.79842 0.87959 0.46131 1.00000
  H13 H 0.87959 0.79842 0.78869 1.00000
  H14 H 0.12041 0.20158 0.28869 1.00000
  H15 H 0.79842 0.12041 0.03869 1.00000
  H16 H 0.20158 0.87959 0.53869 1.00000
  H17 H 0.96959 0.72159 0.21646 1.00000
  H18 H 0.03041 0.27841 0.71646 1.00000
  H19 H 0.27841 0.96959 0.96646 1.00000
  H20 H 0.72159 0.03041 0.46646 1.00000
  H21 H 0.03041 0.72159 0.78354 1.00000
  H22 H 0.96959 0.27841 0.28354 1.00000
  H23 H 0.72159 0.96959 0.03354 1.00000
  H24 H 0.27841 0.03041 0.53354 1.00000
  H25 H 0.97343 0.52819 0.65379 1.00000
  H26 H 0.02657 0.47181 0.15379 1.00000
  H27 H 0.47181 0.97343 0.40379 1.00000
  H28 H 0.52819 0.02657 0.90379 1.00000
  H29 H 0.02657 0.52819 0.34621 1.00000
  H30 H 0.97343 0.47181 0.84621 1.00000
  H31 H 0.52819 0.97343 0.59621 1.00000
  H32 H 0.47181 0.02657 0.09621 1.00000
  H33 H 0.86485 0.44900 0.57453 1.00000
  H34 H 0.13515 0.55100 0.07453 1.00000
  H35 H 0.55100 0.86485 0.32453 1.00000
  H36 H 0.44900 0.13515 0.82453 1.00000
  H37 H 0.13515 0.44900 0.42547 1.00000
  H38 H 0.86485 0.55100 0.92547 1.00000
  H39 H 0.44900 0.86485 0.67547 1.00000
  H40 H 0.55100 0.13515 0.17547 1.00000
  H41 H 0.71749 0.70993 0.01164 1.00000
  H42 H 0.28251 0.29007 0.51164 1.00000
  H43 H 0.29007 0.71749 0.76164 1.00000
  H44 H 0.70993 0.28251 0.26164 1.00000
  H45 H 0.28251 0.70993 0.98836 1.00000
  H46 H 0.71749 0.29007 0.48836 1.00000
  H47 H 0.70993 0.71749 0.23836 1.00000
  H48 H 0.29007 0.28251 0.73836 1.00000
  H49 H 0.81584 0.61964 0.08893 1.00000
  H50 H 0.18416 0.38036 0.58893 1.00000
  H51 H 0.38036 0.81584 0.83893 1.00000
  H52 H 0.61964 0.18416 0.33893 1.00000
  H53 H 0.18416 0.61964 0.91107 1.00000
  H54 H 0.81584 0.38036 0.41107 1.00000
  H55 H 0.61964 0.81584 0.16107 1.00000
  H56 H 0.38036 0.18416 0.66107 1.00000
  H57 H 0.81821 0.65234 0.52827 1.00000
  H58 H 0.18179 0.34766 0.02827 1.00000
  H59 H 0.34766 0.81821 0.27827 1.00000
  H60 H 0.65234 0.18179 0.77827 1.00000
  H61 H 0.18179 0.65234 0.47173 1.00000
  H62 H 0.81821 0.34766 0.97173 1.00000
  H63 H 0.65234 0.81821 0.72173 1.00000
  H64 H 0.34766 0.18179 0.22173 1.00000
  H65 H 0.79167 0.64652 0.40546 1.00000
  H66 H 0.20833 0.35348 0.90546 1.00000
  H67 H 0.35348 0.79167 0.15546 1.00000
  H68 H 0.64652 0.20833 0.65546 1.00000
  H69 H 0.20833 0.64652 0.59454 1.00000
  H70 H 0.79167 0.35348 0.09454 1.00000
  H71 H 0.64652 0.79167 0.84454 1.00000
  H72 H 0.35348 0.20833 0.34454 1.00000
  S1 S 0.81653 0.50000 0.25000 1.00000
  S2 S 0.18347 0.50000 0.75000 1.00000
  S3 S 0.50000 0.81653 0.00000 1.00000
  S4 S 0.50000 0.18347 0.50000 1.00000
  O1 O 0.49464 0.49464 0.62500 1.00000
  O2 O 0.50536 0.50536 0.12500 1.00000
  O3 O 0.50536 0.49464 0.37500 1.00000
  O4 O 0.49464 0.50536 0.87500 1.00000
  O5 O 0.01576 0.81289 0.19783 1.00000
  O6 O 0.98424 0.18711 0.69783 1.00000
  O7 O 0.18711 0.01576 0.94783 1.00000
  O8 O 0.81289 0.98424 0.44783 1.00000
  O9 O 0.98424 0.81289 0.80217 1.00000
  O10 O 0.01576 0.18711 0.30217 1.00000
  O11 O 0.81289 0.01576 0.05217 1.00000
  O12 O 0.18711 0.98424 0.55217 1.00000
  O13 O 0.87635 0.53362 0.62219 1.00000
  O14 O 0.12365 0.46638 0.12219 1.00000
  O15 O 0.46638 0.87635 0.37219 1.00000
  O16 O 0.53362 0.12365 0.87219 1.00000
  O17 O 0.12365 0.53362 0.37781 1.00000
  O18 O 0.87635 0.46638 0.87781 1.00000
  O19 O 0.53362 0.87635 0.62781 1.00000
  O20 O 0.46638 0.12365 0.12781 1.00000
  O21 O 0.81624 0.67012 0.01992 1.00000
  O22 O 0.18376 0.32988 0.51992 1.00000
  O23 O 0.32988 0.81624 0.76992 1.00000
  O24 O 0.67012 0.18376 0.26992 1.00000
  O25 O 0.18376 0.67012 0.98008 1.00000
  O26 O 0.81624 0.32988 0.48008 1.00000
  O27 O 0.67012 0.81624 0.23008 1.00000
  O28 O 0.32988 0.18376 0.73008 1.00000
  O29 O 0.76600 0.70103 0.46958 1.00000
  O30 O 0.23400 0.29897 0.96958 1.00000
  O31 O 0.29897 0.76600 0.21958 1.00000
  O32 O 0.70103 0.23400 0.71958 1.00000
  O33 O 0.23400 0.70103 0.53042 1.00000
  O34 O 0.76600 0.29897 0.03042 1.00000
  O35 O 0.70103 0.76600 0.78042 1.00000
  O36 O 0.29897 0.23400 0.28042 1.00000
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