Navigation

HEAS Data Platform · Materials Science Database

Na(HS3)2

Alexandria ALEX

Alex-ID: agm005677778 · Space group: C2/c (#15)

Basic Information

Formula
Na(HS3)2
Alex-ID
agm005677778
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
409.69
ų
Cell a
8.3482
Å
Cell b
11.2713
Å
Cell c
11.2713
Å
α angle
63.01
°
β angle
39.80
°
γ angle
39.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(HS3)2
Na
2.00 · 11.1%
H
4.00 · 22.2%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.6330
eV/atom
Corrected total energy
-76.5202
eV
Raw total energy
-68.5587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2640_spg15

Decomposition

Na2S5 H2S H2S5

Computed at

2023-07-12 20:13:58.967576

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: agm005677778).

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 agm005677778
data_agm005677778
_cell_length_a     8.34824
_cell_length_b     11.27128
_cell_length_c     11.27128
_cell_angle_alpha  63.00982
_cell_angle_beta   39.79713
_cell_angle_gamma  39.79714
_cell_volume       409.69277
_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 0.25000 0.10487 0.89513 1.00000
  Na2 Na 0.75000 0.89513 0.10487 1.00000
  H1 H 0.29641 0.47813 0.73237 1.00000
  H2 H 0.20359 0.26763 0.52187 1.00000
  H3 H 0.70359 0.52187 0.26763 1.00000
  H4 H 0.79641 0.73237 0.47813 1.00000
  S1 S 0.40983 0.73639 0.34202 1.00000
  S2 S 0.09017 0.65798 0.26361 1.00000
  S3 S 0.59017 0.26361 0.65798 1.00000
  S4 S 0.90983 0.34202 0.73639 1.00000
  S5 S 0.70567 0.22831 0.43047 1.00000
  S6 S 0.79433 0.56953 0.77169 1.00000
  S7 S 0.29433 0.77169 0.56953 1.00000
  S8 S 0.20567 0.43047 0.22831 1.00000
  S9 S 0.43786 0.81134 0.76134 1.00000
  S10 S 0.06214 0.23866 0.18866 1.00000
  S11 S 0.56214 0.18866 0.23866 1.00000
  S12 S 0.93786 0.76134 0.81134 1.00000
Get direct link