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Sc3GaS2

Alexandria ALEX

Alex-ID: agm005803954 · Space group: Immm (#71)

Basic Information

Formula
Sc3GaS2
Alex-ID
agm005803954
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
112.99
ų
Cell a
3.6320
Å
Cell b
5.3501
Å
Cell c
6.6534
Å
α angle
113.71
°
β angle
105.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3GaS2
Sc
3.00 · 50.0%
Ga
1.00 · 16.7%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-1.6511
eV/atom
Corrected total energy
-40.1852
eV
Raw total energy
-38.8583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
1.1284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Sc2GaS ScS

Computed at

2023-08-25 03:17:47.925986

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: agm005803954).

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 agm005803954
data_agm005803954
_cell_length_a     3.63200
_cell_length_b     5.35005
_cell_length_c     6.65343
_cell_angle_alpha  113.70653
_cell_angle_beta   105.83822
_cell_angle_gamma  90.00000
_cell_volume       112.99492
_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 0.50000 0.00000 1.00000
  Sc2 Sc 0.17578 0.17570 0.35139 1.00000
  Sc3 Sc 0.82422 0.82430 0.64861 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  S1 S 0.16568 0.66553 0.33106 1.00000
  S2 S 0.83432 0.33447 0.66894 1.00000
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