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ScS9

Alexandria ALEX

Alex-ID: agm064588949 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
ScS9
Alex-ID
agm064588949
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
526.18
ų
Cell a
6.3173
Å
Cell b
7.8042
Å
Cell c
12.6157
Å
α angle
74.42
°
β angle
116.79
°
γ angle
88.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScS9
Sc
2.00 · 10.0%
S
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.8862
eV/atom
Corrected total energy
-104.6818
eV
Raw total energy
-92.7395
eV

Electronic Structure

Indirect band gap
0.2797
eV
Direct band gap
0.3918
eV
DOS at Fermi level
1.0938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_175_spg1

Decomposition

ScS9

Computed at

2025-01-29 11:10:31

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: agm064588949).

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 agm064588949
data_agm064588949
_cell_length_a     6.31734
_cell_length_b     7.80422
_cell_length_c     12.61574
_cell_angle_alpha  74.41626
_cell_angle_beta   116.78744
_cell_angle_gamma  88.11686
_cell_volume       526.18120
_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 0.75290 0.83557 0.03858 1.00000
  Sc2 Sc 0.30714 0.35131 0.01836 1.00000
  S1 S 0.82762 0.78572 0.54193 1.00000
  S2 S 0.21486 0.31092 0.52312 1.00000
  S3 S 0.57392 0.56049 0.95548 1.00000
  S4 S 0.35423 0.04258 0.96659 1.00000
  S5 S 0.90853 0.85434 0.28510 1.00000
  S6 S 0.61510 0.36740 0.29729 1.00000
  S7 S 0.26868 0.12269 0.69675 1.00000
  S8 S 0.15722 0.62769 0.68507 1.00000
  S9 S 0.61379 0.01348 0.78379 1.00000
  S10 S 0.08670 0.39283 0.76876 1.00000
  S11 S 0.08805 0.68477 0.98901 1.00000
  S12 S 0.78325 0.31793 0.08688 1.00000
  S13 S 0.37121 0.80143 0.09112 1.00000
  S14 S 0.90835 0.17867 0.00284 1.00000
  S15 S 0.06608 0.65623 0.25368 1.00000
  S16 S 0.40622 0.18491 0.24101 1.00000
  S17 S 0.71624 0.72662 0.38100 1.00000
  S18 S 0.97990 0.21372 0.39363 1.00000
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