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KGaSi

Alexandria ALEX

Alex-ID: agm003146331 · Space group: P2_1/c (#14)

Basic Information

Formula
KGaSi
Alex-ID
agm003146331
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
280.98
ų
Cell a
12.4497
Å
Cell b
7.8310
Å
Cell c
6.1603
Å
α angle
90.00
°
β angle
152.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaSi
K
4.00 · 33.3%
Si
4.00 · 33.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
0.1112
eV/atom
Corrected total energy
-36.8838
eV
Raw total energy
-36.8838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3534
eV
DOS at Fermi level
0.2280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_754_spg14

Decomposition

KGaSi

Computed at

2015-07-03 00:19:30

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: agm003146331).

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 agm003146331
data_agm003146331
_cell_length_a     12.44974
_cell_length_b     7.83098
_cell_length_c     6.16028
_cell_angle_alpha  90.00000
_cell_angle_beta   152.10622
_cell_angle_gamma  90.00000
_cell_volume       280.97586
_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 0.09583 0.78909 0.28839 1.00000
  K2 K 0.90417 0.21091 0.71161 1.00000
  K3 K 0.40417 0.28909 0.21161 1.00000
  K4 K 0.59583 0.71091 0.78839 1.00000
  Si1 Si 0.33220 0.42181 0.61313 1.00000
  Si2 Si 0.66780 0.57819 0.38687 1.00000
  Si3 Si 0.16780 0.92181 0.88687 1.00000
  Si4 Si 0.83220 0.07819 0.11313 1.00000
  Ga1 Ga 0.45383 0.08638 0.72036 1.00000
  Ga2 Ga 0.54617 0.91362 0.27964 1.00000
  Ga3 Ga 0.04617 0.58638 0.77964 1.00000
  Ga4 Ga 0.95383 0.41362 0.22036 1.00000
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