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KSiP

Alexandria ALEX

Alex-ID: agm004046876 · Space group: I4mm (#107)

Basic Information

Formula
KSiP
Alex-ID
agm004046876
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
65.10
ų
Cell a
6.3959
Å
Cell b
6.3959
Å
Cell c
3.3069
Å
α angle
75.02
°
β angle
75.02
°
γ angle
29.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSiP
K
1.00 · 33.3%
P
1.00 · 33.3%
Si
1.00 · 33.3%

Energy & Stability

Energy above hull
0.3978
eV/atom
Formation energy
-0.0091
eV/atom
Corrected total energy
-11.9623
eV
Raw total energy
-11.9623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5778
eV
DOS at Fermi level
1.7812
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

K2SiP2 Si

Computed at

2023-02-27 07:15:00.268447

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: agm004046876).

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 agm004046876
data_agm004046876
_cell_length_a     6.39589
_cell_length_b     6.39588
_cell_length_c     3.30686
_cell_angle_alpha  75.01815
_cell_angle_beta   75.01793
_cell_angle_gamma  29.96393
_cell_volume       65.09938
_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 0.99761 0.99761 0.00239 1.00000
  P1 P 0.28780 0.28780 0.71220 1.00000
  Si1 Si 0.71459 0.71459 0.28541 1.00000
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