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Na2HSBr

Alexandria ALEX

Alex-ID: agm005000962 · Space group: P2_1/m (#11)

Basic Information

Formula
Na2HSBr
Alex-ID
agm005000962
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
214.05
ų
Cell a
4.3567
Å
Cell b
6.0390
Å
Cell c
8.1912
Å
α angle
96.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HSBr
Na
4.00 · 40.0%
H
2.00 · 20.0%
S
2.00 · 20.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.1900
eV/atom
Corrected total energy
-35.2564
eV
Raw total energy
-33.9295
eV

Electronic Structure

Indirect band gap
3.2581
eV
Direct band gap
3.2704
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1799_spg11

Decomposition

NaHS NaBr

Computed at

2022-07-04 08:20:04.942683

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: agm005000962).

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 agm005000962
data_agm005000962
_cell_length_a     4.35673
_cell_length_b     6.03904
_cell_length_c     8.19117
_cell_angle_alpha  96.67129
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.05437
_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 0.78792 0.63611 1.00000
  Na2 Na 0.75000 0.73580 0.10375 1.00000
  Na3 Na 0.25000 0.21208 0.36389 1.00000
  Na4 Na 0.25000 0.26420 0.89625 1.00000
  H1 H 0.25000 0.61897 0.74246 1.00000
  H2 H 0.75000 0.38103 0.25754 1.00000
  S1 S 0.25000 0.77007 0.87835 1.00000
  S2 S 0.75000 0.22993 0.12165 1.00000
  Br1 Br 0.25000 0.72759 0.37418 1.00000
  Br2 Br 0.75000 0.27241 0.62582 1.00000
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