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K2ScInS4

Alexandria ALEX

Alex-ID: agm004762437 · Space group: Imma (#74)

Basic Information

Formula
K2ScInS4
Alex-ID
agm004762437
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
379.82
ų
Cell a
8.1437
Å
Cell b
8.1437
Å
Cell c
8.0231
Å
α angle
119.51
°
β angle
119.51
°
γ angle
90.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ScInS4
K
4.00 · 25.0%
Sc
2.00 · 12.5%
In
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-1.5763
eV/atom
Corrected total energy
-80.8517
eV
Raw total energy
-75.5440
eV

Electronic Structure

Indirect band gap
0.9220
eV
Direct band gap
0.9220
eV
DOS at Fermi level
-0.0330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

KScS2 KInS2

Computed at

2023-01-30 19:09:56.768006

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: agm004762437).

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 agm004762437
data_agm004762437
_cell_length_a     8.14366
_cell_length_b     8.14366
_cell_length_c     8.02314
_cell_angle_alpha  119.50780
_cell_angle_beta   119.50788
_cell_angle_gamma  90.60612
_cell_volume       379.82276
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00001 1.00000
  Sc2 Sc 1.00000 0.50000 0.49999 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.99999 0.00000 1.00000 1.00000
  S1 S 0.19939 0.72521 0.96225 1.00000
  S2 S 0.77478 0.30061 0.53775 1.00000
  S3 S 0.22522 0.69938 0.46225 1.00000
  S4 S 0.80063 0.27479 0.03775 1.00000
  S5 S 0.76870 0.73149 0.96870 1.00000
  S6 S 0.76851 0.73130 0.53130 1.00000
  S7 S 0.23149 0.26871 0.46870 1.00000
  S8 S 0.23130 0.26851 0.03130 1.00000
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