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Na2ScS6

Alexandria ALEX

Alex-ID: agm097809462 · Space group: P1 (#1)

Basic Information

Formula
Na2ScS6
Alex-ID
agm097809462
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.23
ų
Cell a
5.0332
Å
Cell b
5.0614
Å
Cell c
8.2911
Å
α angle
94.63
°
β angle
79.99
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ScS6
Na
2.00 · 22.2%
Sc
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
-1.2215
eV/atom
Corrected total energy
-44.7275
eV
Raw total energy
-40.7467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_69_spg139

Decomposition

NaS6 NaScS2 Na2S5

Computed at

2025-04-07 02:22:55

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: agm097809462).

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 agm097809462
data_agm097809462
_cell_length_a     5.03325
_cell_length_b     5.06137
_cell_length_c     8.29105
_cell_angle_alpha  94.63258
_cell_angle_beta   79.99332
_cell_angle_gamma  89.14358
_cell_volume       207.23268
_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 0.10206 0.04932 0.04954 1.00000
  Na2 Na 0.99667 0.09990 0.43943 1.00000
  Sc1 Sc 0.53575 0.58562 0.26525 1.00000
  S1 S 0.58517 0.46120 0.89785 1.00000
  S2 S 0.29939 0.64570 0.57451 1.00000
  S3 S 0.03755 0.57786 0.25163 1.00000
  S4 S 0.89452 0.22811 0.78059 1.00000
  S5 S 0.54975 0.07841 0.23147 1.00000
  S6 S 0.49915 0.77388 0.75973 1.00000
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