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HEAS Data Platform · Materials Science Database

K7LiSi8

Alexandria ALEX

Alex-ID: agm005268468 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
K7LiSi8
Alex-ID
agm005268468
Elements
3
Sites
64
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
1,974.06
ų
Cell a
12.5445
Å
Cell b
12.5445
Å
Cell c
12.5445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7LiSi8
K
28.00 · 43.8%
Li
4.00 · 6.3%
Si
32.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1072
eV/atom
Corrected total energy
-218.9114
eV
Raw total energy
-218.9114
eV

Electronic Structure

Indirect band gap
1.7325
eV
Direct band gap
1.7970
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_2_spg205

Decomposition

K7LiSi8

Computed at

2023-01-01 22:41:51.665680

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: agm005268468).

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 agm005268468
data_agm005268468
_cell_length_a     12.54449
_cell_length_b     12.54449
_cell_length_c     12.54449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1974.05511
_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 0.27312 0.81039 0.04348 1.00000
  K2 K 0.04348 0.27312 0.81039 1.00000
  K3 K 0.72688 0.31039 0.45652 1.00000
  K4 K 0.22688 0.18961 0.54348 1.00000
  K5 K 0.45652 0.72688 0.31039 1.00000
  K6 K 0.18961 0.54348 0.22688 1.00000
  K7 K 0.31039 0.45652 0.72688 1.00000
  K8 K 0.81039 0.04348 0.27312 1.00000
  K9 K 0.31039 0.04348 0.22688 1.00000
  K10 K 0.22688 0.31039 0.04348 1.00000
  K11 K 0.04348 0.22688 0.31039 1.00000
  K12 K 0.45652 0.77312 0.81039 1.00000
  K13 K 0.54348 0.22688 0.18961 1.00000
  K14 K 0.95652 0.72688 0.18961 1.00000
  K15 K 0.27312 0.68961 0.54348 1.00000
  K16 K 0.77312 0.81039 0.45652 1.00000
  K17 K 0.54348 0.27312 0.68961 1.00000
  K18 K 0.81039 0.45652 0.77312 1.00000
  K19 K 0.68961 0.54348 0.27312 1.00000
  K20 K 0.18961 0.95652 0.72688 1.00000
  K21 K 0.00000 0.00000 0.00000 1.00000
  K22 K 0.50000 0.00000 0.50000 1.00000
  K23 K 0.50000 0.50000 0.00000 1.00000
  K24 K 0.00000 0.50000 0.50000 1.00000
  K25 K 0.95652 0.77312 0.68961 1.00000
  K26 K 0.77312 0.68961 0.95652 1.00000
  K27 K 0.68961 0.95652 0.77312 1.00000
  K28 K 0.72688 0.18961 0.95652 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.19806 0.56759 0.94757 1.00000
  Si2 Si 0.94757 0.19806 0.56759 1.00000
  Si3 Si 0.80194 0.06759 0.55243 1.00000
  Si4 Si 0.30194 0.43241 0.44757 1.00000
  Si5 Si 0.55243 0.80194 0.06759 1.00000
  Si6 Si 0.43241 0.44757 0.30194 1.00000
  Si7 Si 0.06759 0.55243 0.80194 1.00000
  Si8 Si 0.56759 0.94757 0.19806 1.00000
  Si9 Si 0.06759 0.94757 0.30194 1.00000
  Si10 Si 0.30194 0.06759 0.94757 1.00000
  Si11 Si 0.94757 0.30194 0.06759 1.00000
  Si12 Si 0.55243 0.69806 0.56759 1.00000
  Si13 Si 0.80194 0.43241 0.05243 1.00000
  Si14 Si 0.44757 0.30194 0.43241 1.00000
  Si15 Si 0.19806 0.93241 0.44757 1.00000
  Si16 Si 0.69806 0.56759 0.55243 1.00000
  Si17 Si 0.44757 0.19806 0.93241 1.00000
  Si18 Si 0.56759 0.55243 0.69806 1.00000
  Si19 Si 0.93241 0.44757 0.19806 1.00000
  Si20 Si 0.43241 0.05243 0.80194 1.00000
  Si21 Si 0.30451 0.30451 0.30451 1.00000
  Si22 Si 0.19549 0.69549 0.80451 1.00000
  Si23 Si 0.80451 0.19549 0.69549 1.00000
  Si24 Si 0.69549 0.80451 0.19549 1.00000
  Si25 Si 0.69549 0.69549 0.69549 1.00000
  Si26 Si 0.80451 0.30451 0.19549 1.00000
  Si27 Si 0.19549 0.80451 0.30451 1.00000
  Si28 Si 0.30451 0.19549 0.80451 1.00000
  Si29 Si 0.05243 0.69806 0.93241 1.00000
  Si30 Si 0.69806 0.93241 0.05243 1.00000
  Si31 Si 0.05243 0.80194 0.43241 1.00000
  Si32 Si 0.93241 0.05243 0.69806 1.00000
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