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Na(S3Cl)2

Alexandria ALEX

Alex-ID: agm005693355 · Space group: C2/m (#12)

Basic Information

Formula
Na(S3Cl)2
Alex-ID
agm005693355
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.41
ų
Cell a
4.1695
Å
Cell b
7.9683
Å
Cell c
7.9867
Å
α angle
102.41
°
β angle
76.39
°
γ angle
76.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(S3Cl)2
Na
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.8690
eV/atom
Corrected total energy
-36.4125
eV
Raw total energy
-32.4318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2931_spg12

Decomposition

S8Cl SCl NaCl

Computed at

2023-07-08 20:12:27.404246

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: agm005693355).

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 agm005693355
data_agm005693355
_cell_length_a     4.16954
_cell_length_b     7.96834
_cell_length_c     7.98675
_cell_angle_alpha  102.41395
_cell_angle_beta   76.39417
_cell_angle_gamma  76.54829
_cell_volume       240.40675
_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
  S1 S 0.93141 0.54986 0.27653 1.00000
  S2 S 0.06859 0.45014 0.72347 1.00000
  S3 S 0.85435 0.70905 0.70917 1.00000
  S4 S 0.92779 0.27606 0.54889 1.00000
  S5 S 0.07221 0.72394 0.45111 1.00000
  S6 S 0.14565 0.29095 0.29083 1.00000
  Cl1 Cl 0.49896 0.85339 0.14641 1.00000
  Cl2 Cl 0.50104 0.14661 0.85359 1.00000
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