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KSi2Pt

Alexandria ALEX

Alex-ID: agm002890680 · Space group: I4_1/amd (#141)

Basic Information

Formula
KSi2Pt
Alex-ID
agm002890680
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
206.97
ų
Cell a
5.1280
Å
Cell b
5.1280
Å
Cell c
8.6657
Å
α angle
72.79
°
β angle
72.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSi2Pt
K
2.00 · 25.0%
Si
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2722
eV/atom
Formation energy
-0.1482
eV/atom
Corrected total energy
-37.2585
eV
Raw total energy
-37.2585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

KSi K(SiPt)4 Si

Computed at

2016-03-19 09:06:00

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: agm002890680).

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 agm002890680
data_agm002890680
_cell_length_a     5.12798
_cell_length_b     5.12798
_cell_length_c     8.66573
_cell_angle_alpha  72.78987
_cell_angle_beta   72.78987
_cell_angle_gamma  90.00000
_cell_volume       206.96716
_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 0.50000 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.87528 0.12500 0.25000 1.00000
  Si2 Si 0.87472 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.12472 0.75000 1.00000
  Si4 Si 0.87500 0.12528 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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