Navigation

HEAS Data Platform · Materials Science Database

Sc4GeS3

Alexandria ALEX

Alex-ID: agm017935752 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Sc4GeS3
Alex-ID
agm017935752
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
149.05
ų
Cell a
3.7314
Å
Cell b
5.3053
Å
Cell c
7.5291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4GeS3
Sc
4.00 · 50.0%
Ge
1.00 · 12.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.8801
eV/atom
Corrected total energy
-57.3669
eV
Raw total energy
-55.3765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
2.9123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

Sc4GeS3

Computed at

2025-02-06 16:27:34

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: agm017935752).

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 agm017935752
data_agm017935752
_cell_length_a     3.73141
_cell_length_b     5.30527
_cell_length_c     7.52913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.04763
_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 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.24840 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.75160 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.75424 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.50000 0.00000 0.24576 1.00000
Get direct link