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KSi5

Alexandria ALEX

Alex-ID: agm005481769 · Space group: Amm2 (#38)

Basic Information

Formula
KSi5
Alex-ID
agm005481769
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
124.34
ų
Cell a
8.8508
Å
Cell b
8.8508
Å
Cell c
4.1763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSi5
K
1.00 · 16.7%
Si
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3597
eV/atom
Formation energy
0.3363
eV/atom
Corrected total energy
-26.1995
eV
Raw total energy
-26.1995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_421_spg38

Decomposition

KSi Si

Computed at

2023-03-21 22:47:42.932921

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: agm005481769).

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 agm005481769
data_agm005481769
_cell_length_a     8.85081
_cell_length_b     8.85081
_cell_length_c     4.17626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.66252
_cell_volume       124.33888
_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 0.01026 0.98974 0.00000 1.00000
  Si1 Si 0.30442 0.69558 0.00000 1.00000
  Si2 Si 0.69121 0.30879 0.00000 1.00000
  Si3 Si 0.38256 0.61744 0.50000 1.00000
  Si4 Si 0.77855 0.22145 0.50000 1.00000
  Si5 Si 0.16634 0.83366 0.50000 1.00000
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