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Sc3SbS2

Alexandria ALEX

Alex-ID: agm005804045 · Space group: Imma (#74)

Basic Information

Formula
Sc3SbS2
Alex-ID
agm005804045
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
283.70
ų
Cell a
8.2641
Å
Cell b
7.3890
Å
Cell c
7.3890
Å
α angle
53.83
°
β angle
56.00
°
γ angle
56.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3SbS2
Sc
6.00 · 50.0%
Sb
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3459
eV/atom
Formation energy
-1.4544
eV/atom
Corrected total energy
-80.1963
eV
Raw total energy
-77.5425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
8.0375
Total magnetisation
1.5547
μB

Additional Information

Prototype ID

AB2C3_1011_spg74

Decomposition

Sc2SbS ScS

Computed at

2023-08-25 03:31:33.878941

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: agm005804045).

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 agm005804045
data_agm005804045
_cell_length_a     8.26409
_cell_length_b     7.38900
_cell_length_c     7.38899
_cell_angle_alpha  53.83007
_cell_angle_beta   55.99837
_cell_angle_gamma  55.99838
_cell_volume       283.70423
_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 0.00000 0.72381 0.27619 1.00000
  Sc2 Sc 1.00000 0.27619 0.72381 1.00000
  Sc3 Sc 0.50000 0.77619 0.22381 1.00000
  Sc4 Sc 0.50000 0.00000 0.50000 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Sc6 Sc 0.50000 0.22381 0.77619 1.00000
  Sb1 Sb 0.18397 0.25000 0.25000 1.00000
  Sb2 Sb 0.81603 0.75000 0.75000 1.00000
  S1 S 0.26271 0.93975 0.93975 1.00000
  S2 S 0.35778 0.43975 0.43975 1.00000
  S3 S 0.64222 0.56025 0.56025 1.00000
  S4 S 0.73729 0.06025 0.06025 1.00000
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