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K2Si3

Alexandria ALEX

Alex-ID: agm005506084 · Space group: Fdd2 (#43)

Basic Information

Formula
K2Si3
Alex-ID
agm005506084
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
258.08
ų
Cell a
8.9076
Å
Cell b
8.0251
Å
Cell c
6.2132
Å
α angle
76.28
°
β angle
61.07
°
γ angle
42.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Si3
K
4.00 · 40.0%
Si
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2978
eV/atom
Formation energy
0.2415
eV/atom
Corrected total energy
-34.5321
eV
Raw total energy
-34.5321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3659
eV
DOS at Fermi level
0.2888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_543_spg43

Decomposition

KSi Si

Computed at

2023-03-20 12:58:57.062811

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: agm005506084).

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 agm005506084
data_agm005506084
_cell_length_a     8.90762
_cell_length_b     8.02506
_cell_length_c     6.21319
_cell_angle_alpha  76.27537
_cell_angle_beta   61.06837
_cell_angle_gamma  42.65625
_cell_volume       258.07846
_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 0.30159 0.81978 0.37237 1.00000
  K2 K 0.50627 0.37237 0.81978 1.00000
  K3 K 0.43022 0.94841 0.74373 1.00000
  K4 K 0.87763 0.74373 0.94841 1.00000
  Si1 Si 0.86415 0.38871 0.29487 1.00000
  Si2 Si 0.45226 0.29487 0.38871 1.00000
  Si3 Si 0.86129 0.38585 0.79774 1.00000
  Si4 Si 0.95513 0.79774 0.38585 1.00000
  Si5 Si 0.87573 0.12427 0.12427 1.00000
  Si6 Si 0.12573 0.37427 0.37427 1.00000
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