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K(AlSi)2

Alexandria ALEX

Alex-ID: agm002954901 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
K(AlSi)2
Alex-ID
agm002954901
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
197.22
ų
Cell a
8.0426
Å
Cell b
8.0426
Å
Cell c
3.0490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AlSi)2
K
2.00 · 20.0%
Si
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3167
eV/atom
Formation energy
0.2477
eV/atom
Corrected total energy
-36.4012
eV
Raw total energy
-36.4012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

K4Al4Si19 KAlSi Al

Computed at

2017-07-11 01:49:24

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: agm002954901).

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 agm002954901
data_agm002954901
_cell_length_a     8.04261
_cell_length_b     8.04261
_cell_length_c     3.04895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.21727
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.35622 0.85622 0.00000 1.00000
  Si2 Si 0.85622 0.64378 0.00000 1.00000
  Si3 Si 0.64378 0.14378 0.00000 1.00000
  Si4 Si 0.14378 0.35622 0.00000 1.00000
  Al1 Al 0.13479 0.63479 0.50000 1.00000
  Al2 Al 0.63479 0.86521 0.50000 1.00000
  Al3 Al 0.86521 0.36521 0.50000 1.00000
  Al4 Al 0.36521 0.13479 0.50000 1.00000
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