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K8Li4Cl

Alexandria ALEX

Alex-ID: agm097963830 · Space group: Cm (#8)

Basic Information

Formula
K8Li4Cl
Alex-ID
agm097963830
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
649.32
ų
Cell a
4.2303
Å
Cell b
16.1090
Å
Cell c
10.4381
Å
α angle
71.09
°
β angle
89.99
°
γ angle
75.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Li4Cl
K
8.00 · 61.5%
Li
4.00 · 30.8%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-0.1925
eV/atom
Corrected total energy
-20.2290
eV
Raw total energy
-20.2290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

K Li KCl

Computed at

2025-06-16 11:56:08

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: agm097963830).

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 agm097963830
data_agm097963830
_cell_length_a     4.23025
_cell_length_b     16.10903
_cell_length_c     10.43812
_cell_angle_alpha  71.08775
_cell_angle_beta   89.99056
_cell_angle_gamma  75.62042
_cell_volume       649.31946
_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 0.34244 0.15595 0.14808 1.00000
  K2 K 0.33583 0.67552 0.16245 1.00000
  K3 K 0.35898 0.64064 0.67923 1.00000
  K4 K 0.34220 0.15621 0.69602 1.00000
  K5 K 0.63174 0.86792 0.36708 1.00000
  K6 K 0.64190 0.35647 0.32137 1.00000
  K7 K 0.63558 0.37221 0.81410 1.00000
  K8 K 0.63211 0.86761 0.76540 1.00000
  Li1 Li 0.02777 0.96260 0.01854 1.00000
  Li2 Li 0.99095 0.51389 0.01540 1.00000
  Li3 Li 0.99108 0.51327 0.47075 1.00000
  Li4 Li 0.95588 0.04543 0.47761 1.00000
  Cl1 Cl 0.61356 0.87228 0.06396 1.00000
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