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NaSc2S

Alexandria ALEX

Alex-ID: agm002864232 · Space group: I-42d (#122)

Basic Information

Formula
NaSc2S
Alex-ID
agm002864232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
204.48
ų
Cell a
8.3025
Å
Cell b
8.3025
Å
Cell c
6.5776
Å
α angle
50.87
°
β angle
50.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSc2S
Sc
4.00 · 50.0%
Na
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5441
eV/atom
Formation energy
-0.5678
eV/atom
Corrected total energy
-40.7616
eV
Raw total energy
-39.4347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
4.0081
Total magnetisation
2.0080
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sc6S5 Na Sc

Computed at

2016-01-07 15:32:18

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: agm002864232).

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 agm002864232
data_agm002864232
_cell_length_a     8.30251
_cell_length_b     8.30251
_cell_length_c     6.57764
_cell_angle_alpha  50.86752
_cell_angle_beta   50.86752
_cell_angle_gamma  90.00000
_cell_volume       204.47937
_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
  Sc1 Sc 0.72940 0.12500 0.25000 1.00000
  Sc2 Sc 0.02060 0.62500 0.25000 1.00000
  Sc3 Sc 0.37500 0.27060 0.75000 1.00000
  Sc4 Sc 0.87500 0.97940 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.75000 0.25000 0.50000 1.00000
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