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Sc4Al2S

Alexandria ALEX

Alex-ID: agm012844477 · Space group: C2/m (#12)

Basic Information

Formula
Sc4Al2S
Alex-ID
agm012844477
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.09
ų
Cell a
6.0431
Å
Cell b
6.0431
Å
Cell c
8.2559
Å
α angle
58.49
°
β angle
121.51
°
γ angle
145.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Al2S
Sc
4.00 · 57.1%
Al
2.00 · 28.6%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.8688
eV/atom
Corrected total energy
-43.0261
eV
Raw total energy
-42.3626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
5.7793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

ScAl Sc2Al ScS

Computed at

2025-06-08 13:09:06

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: agm012844477).

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 agm012844477
data_agm012844477
_cell_length_a     6.04311
_cell_length_b     6.04311
_cell_length_c     8.25589
_cell_angle_alpha  58.49173
_cell_angle_beta   121.50827
_cell_angle_gamma  145.16410
_cell_volume       144.09162
_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 0.90121 0.09879 0.63931 1.00000
  Sc2 Sc 0.09879 0.90121 0.36069 1.00000
  Sc3 Sc 0.66777 0.33223 0.06552 1.00000
  Sc4 Sc 0.33223 0.66777 0.93448 1.00000
  Al1 Al 0.62298 0.37702 0.66256 1.00000
  Al2 Al 0.37702 0.62298 0.33744 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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