Na2H16SO12
Alexandria ALEXAlex-ID: agm005253068 · Space group: P-1 (#2)
Basic Information
Formula
Na2H16SO12
Alex-ID
agm005253068
Elements
4
Sites
62
Space group
P-1 (#2)
Crystal system
triclinic
Volume
551.28
ų
Cell a
8.0507
Å
Cell b
8.2402
Å
Cell c
8.3581
Å
α angle
85.87
°
β angle
85.67
°
γ angle
88.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2H16SO12
Na
4.00 · 6.5%
H
32.00 · 51.6%
S
2.00 · 3.2%
O
24.00 · 38.7%
Energy & Stability
Energy above hull
0.0287
eV/atom
Formation energy
-1.5629
eV/atom
Corrected total energy
-333.0963
eV
Raw total energy
-314.9144
eV
Electronic Structure
Indirect band gap
5.0390
eV
Direct band gap
5.0442
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4303
μB
Additional Information
Prototype ID
AB2C12D16_0_spg2
Decomposition
Na2SO4 H2O
Computed at
2024-10-04 17:09:35
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: agm005253068).
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 agm005253068
data_agm005253068
_cell_length_a 8.05070
_cell_length_b 8.24021
_cell_length_c 8.35806
_cell_angle_alpha 85.87423
_cell_angle_beta 85.67208
_cell_angle_gamma 88.25996
_cell_volume 551.28165
_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 0.00000 0.00000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.50000 1.00000
Na3 Na 0.63840 0.59547 0.31704 1.00000
Na4 Na 0.36160 0.40453 0.68296 1.00000
H1 H 0.67118 0.92912 0.18722 1.00000
H2 H 0.32882 0.07088 0.81278 1.00000
H3 H 0.62925 0.25794 0.21539 1.00000
H4 H 0.37075 0.74206 0.78461 1.00000
H5 H 0.55458 0.66162 0.00567 1.00000
H6 H 0.44542 0.33838 0.99433 1.00000
H7 H 0.96281 0.90683 0.66909 1.00000
H8 H 0.03719 0.09317 0.33091 1.00000
H9 H 0.81264 0.30953 0.14552 1.00000
H10 H 0.18736 0.69047 0.85448 1.00000
H11 H 0.90284 0.08820 0.64776 1.00000
H12 H 0.09716 0.91180 0.35224 1.00000
H13 H 0.80404 0.92094 0.31464 1.00000
H14 H 0.19596 0.07906 0.68536 1.00000
H15 H 0.38865 0.59604 0.09670 1.00000
H16 H 0.61135 0.40396 0.90330 1.00000
H17 H 0.66720 0.94812 0.89337 1.00000
H18 H 0.33280 0.05188 0.10663 1.00000
H19 H 0.91381 0.66305 0.95141 1.00000
H20 H 0.08619 0.33695 0.04859 1.00000
H21 H 0.63681 0.12123 0.95532 1.00000
H22 H 0.36319 0.87877 0.04468 1.00000
H23 H 0.00588 0.66912 0.10936 1.00000
H24 H 0.99412 0.33088 0.89064 1.00000
H25 H 0.99778 0.48676 0.33316 1.00000
H26 H 0.00222 0.51324 0.66684 1.00000
H27 H 0.24707 0.75981 0.56602 1.00000
H28 H 0.75293 0.24019 0.43398 1.00000
H29 H 0.94303 0.65014 0.41150 1.00000
H30 H 0.05697 0.34986 0.58850 1.00000
H31 H 0.29275 0.69341 0.39954 1.00000
H32 H 0.70725 0.30659 0.60046 1.00000
S1 S 0.71030 0.66486 0.70399 1.00000
S2 S 0.28970 0.33514 0.29601 1.00000
O1 O 0.69562 0.01540 0.97941 1.00000
O2 O 0.30438 0.98460 0.02059 1.00000
O3 O 0.01122 0.71047 0.99450 1.00000
O4 O 0.98878 0.28953 0.00550 1.00000
O5 O 0.98815 0.01662 0.69881 1.00000
O6 O 0.01185 0.98338 0.30119 1.00000
O7 O 0.68771 0.88992 0.30009 1.00000
O8 O 0.31229 0.11008 0.69991 1.00000
O9 O 0.60607 0.81700 0.71296 1.00000
O10 O 0.39393 0.18300 0.28704 1.00000
O11 O 0.26643 0.79597 0.44991 1.00000
O12 O 0.73357 0.20403 0.55009 1.00000
O13 O 0.63223 0.54716 0.60742 1.00000
O14 O 0.36777 0.45284 0.39258 1.00000
O15 O 0.72521 0.32233 0.23513 1.00000
O16 O 0.27479 0.67767 0.76487 1.00000
O17 O 0.46705 0.68722 0.09076 1.00000
O18 O 0.53295 0.31278 0.90924 1.00000
O19 O 0.94335 0.59454 0.31107 1.00000
O20 O 0.05665 0.40546 0.68893 1.00000
O21 O 0.88224 0.70166 0.63171 1.00000
O22 O 0.11776 0.29834 0.36829 1.00000
O23 O 0.72359 0.59089 0.87345 1.00000
O24 O 0.27641 0.40911 0.12655 1.00000
