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KCaSi4

Alexandria ALEX

Alex-ID: agm005476818 · Space group: F-43m (#216)

Basic Information

Formula
KCaSi4
Alex-ID
agm005476818
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
116.51
ų
Cell a
5.4822
Å
Cell b
5.4822
Å
Cell c
5.4822
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaSi4
K
1.00 · 16.7%
Ca
1.00 · 16.7%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-24.5517
eV
Raw total energy
-24.5517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

CaSi2 Si KSi

Computed at

2023-03-21 22:35:47.030362

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: agm005476818).

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 agm005476818
data_agm005476818
_cell_length_a     5.48218
_cell_length_b     5.48218
_cell_length_c     5.48218
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       116.50540
_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
  Ca1 Ca 0.75000 0.75000 0.75000 1.00000
  Si1 Si 0.89421 0.36860 0.36860 1.00000
  Si2 Si 0.36860 0.36860 0.89421 1.00000
  Si3 Si 0.36860 0.89421 0.36860 1.00000
  Si4 Si 0.36860 0.36860 0.36860 1.00000
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