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LiCaSi

Alexandria ALEX

Alex-ID: agm002159073 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LiCaSi
Alex-ID
agm002159073
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
198.22
ų
Cell a
4.1766
Å
Cell b
7.4027
Å
Cell c
7.4027
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaSi
Ca
3.00 · 33.3%
Si
3.00 · 33.3%
Li
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-0.2821
eV/atom
Corrected total energy
-30.5560
eV
Raw total energy
-30.5560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Li2CaSi CaSi

Computed at

2018-06-06 07:53:44

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: agm002159073).

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 agm002159073
data_agm002159073
_cell_length_a     4.17663
_cell_length_b     7.40272
_cell_length_c     7.40272
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.21617
_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
  Ca1 Ca 0.00000 1.00000 0.58115 1.00000
  Ca2 Ca 0.00000 0.41885 0.41885 1.00000
  Ca3 Ca 0.00000 0.58115 1.00000 1.00000
  Si1 Si 0.50000 0.66667 0.33333 1.00000
  Si2 Si 0.50000 0.33333 0.66667 1.00000
  Si3 Si 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.76118 0.76118 1.00000
  Li2 Li 0.50000 0.23882 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.23882 1.00000
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