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ScCu5S4

Alexandria ALEX

Alex-ID: agm006124016 · Space group: Immm (#71)

Basic Information

Formula
ScCu5S4
Alex-ID
agm006124016
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.17
ų
Cell a
3.7636
Å
Cell b
6.8259
Å
Cell c
7.3528
Å
α angle
117.66
°
β angle
104.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu5S4
Sc
1.00 · 10.0%
Cu
5.00 · 50.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.7437
eV/atom
Corrected total energy
-51.0781
eV
Raw total energy
-48.4243
eV

Electronic Structure

Indirect band gap
0.2371
eV
Direct band gap
0.2371
eV
DOS at Fermi level
0.1594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_20_spg71

Decomposition

Cu3S2 ScCuS2 Cu

Computed at

2023-10-18 05:12:54

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: agm006124016).

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 agm006124016
data_agm006124016
_cell_length_a     3.76356
_cell_length_b     6.82590
_cell_length_c     7.35278
_cell_angle_alpha  117.65661
_cell_angle_beta   104.82858
_cell_angle_gamma  90.00000
_cell_volume       160.17266
_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 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.81957 0.02809 0.63914 1.00000
  Cu2 Cu 0.81957 0.61105 0.63914 1.00000
  Cu3 Cu 0.18043 0.38895 0.36086 1.00000
  Cu4 Cu 0.18043 0.97191 0.36086 1.00000
  Cu5 Cu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.72934 1.00000 1.00000
  S2 S 0.28386 0.78386 0.56773 1.00000
  S3 S 0.71614 0.21614 0.43227 1.00000
  S4 S 1.00000 0.27066 0.00000 1.00000
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