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Li(CaSi)3

Alexandria ALEX

Alex-ID: agm044202947 · Space group: C2/m (#12)

Basic Information

Formula
Li(CaSi)3
Alex-ID
agm044202947
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.22
ų
Cell a
5.8106
Å
Cell b
5.8106
Å
Cell c
14.2283
Å
α angle
71.10
°
β angle
108.90
°
γ angle
134.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CaSi)3
Li
2.00 · 14.3%
Ca
6.00 · 42.9%
Si
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.4745
eV/atom
Corrected total energy
-55.0207
eV
Raw total energy
-55.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
4.3156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_34_spg12

Decomposition

Li2CaSi CaSi

Computed at

2024-12-05 10:35:31

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: agm044202947).

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 agm044202947
data_agm044202947
_cell_length_a     5.81057
_cell_length_b     5.81057
_cell_length_c     14.22828
_cell_angle_alpha  71.10436
_cell_angle_beta   108.89564
_cell_angle_gamma  134.79751
_cell_volume       319.22140
_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
  Li1 Li 0.75603 0.24397 0.09550 1.00000
  Li2 Li 0.24397 0.75603 0.90450 1.00000
  Ca1 Ca 0.53909 0.46091 0.88135 1.00000
  Ca2 Ca 0.46091 0.53909 0.11865 1.00000
  Ca3 Ca 0.25570 0.74430 0.27557 1.00000
  Ca4 Ca 0.74430 0.25570 0.72443 1.00000
  Ca5 Ca 0.39584 0.60416 0.57667 1.00000
  Ca6 Ca 0.60416 0.39584 0.42333 1.00000
  Si1 Si 0.88404 0.11596 0.95264 1.00000
  Si2 Si 0.11596 0.88404 0.04736 1.00000
  Si3 Si 0.09911 0.90089 0.57475 1.00000
  Si4 Si 0.90089 0.09911 0.42525 1.00000
  Si5 Si 0.96106 0.03894 0.27535 1.00000
  Si6 Si 0.03894 0.96106 0.72465 1.00000
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