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Na3Y(ScS3)2

Alexandria ALEX

Alex-ID: agm017665610 · Space group: C2/m (#12)

Basic Information

Formula
Na3Y(ScS3)2
Alex-ID
agm017665610
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.53
ų
Cell a
8.8715
Å
Cell b
8.8715
Å
Cell c
7.9996
Å
α angle
73.93
°
β angle
73.93
°
γ angle
25.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Y(ScS3)2
Na
3.00 · 25.0%
Y
1.00 · 8.3%
Sc
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.1032
eV/atom
Corrected total energy
-73.0860
eV
Raw total energy
-69.1053
eV

Electronic Structure

Indirect band gap
1.8374
eV
Direct band gap
1.9696
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

NaYS2 NaScS2

Computed at

2024-10-27 04:42:10.888990

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: agm017665610).

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 agm017665610
data_agm017665610
_cell_length_a     8.87150
_cell_length_b     8.87150
_cell_length_c     7.99958
_cell_angle_alpha  73.93309
_cell_angle_beta   73.93309
_cell_angle_gamma  25.03896
_cell_volume       255.53365
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.83391 0.83391 0.83215 1.00000
  Na3 Na 0.16609 0.16609 0.16785 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.83086 0.83086 0.33682 1.00000
  Sc2 Sc 0.16914 0.16914 0.66318 1.00000
  S1 S 0.33547 0.33547 0.10890 1.00000
  S2 S 0.67487 0.67487 0.43741 1.00000
  S3 S 0.66453 0.66453 0.89110 1.00000
  S4 S 0.01015 0.01015 0.75393 1.00000
  S5 S 0.98985 0.98985 0.24607 1.00000
  S6 S 0.32513 0.32513 0.56259 1.00000
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