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KScSi4

Alexandria ALEX

Alex-ID: agm005458250 · Space group: F-43m (#216)

Basic Information

Formula
KScSi4
Alex-ID
agm005458250
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
105.59
ų
Cell a
5.3053
Å
Cell b
5.3053
Å
Cell c
5.3053
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KScSi4
K
1.00 · 16.7%
Sc
1.00 · 16.7%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4065
eV/atom
Formation energy
0.1041
eV/atom
Corrected total energy
-28.5009
eV
Raw total energy
-28.5009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0810
eV
DOS at Fermi level
3.2639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ScSi Si KSi

Computed at

2023-03-21 22:36:17.639608

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: agm005458250).

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 agm005458250
data_agm005458250
_cell_length_a     5.30530
_cell_length_b     5.30530
_cell_length_c     5.30530
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       105.58803
_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 0.75000 0.75000 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.88040 0.37320 0.37320 1.00000
  Si2 Si 0.37320 0.37320 0.88040 1.00000
  Si3 Si 0.37320 0.88040 0.37320 1.00000
  Si4 Si 0.37320 0.37320 0.37320 1.00000
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