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Li(Ca3Si)2

Alexandria ALEX

Alex-ID: agm005695790 · Space group: Immm (#71)

Basic Information

Formula
Li(Ca3Si)2
Alex-ID
agm005695790
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
555.58
ų
Cell a
8.9832
Å
Cell b
8.9832
Å
Cell c
8.9832
Å
α angle
105.28
°
β angle
112.77
°
γ angle
110.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ca3Si)2
Li
2.00 · 11.1%
Ca
12.00 · 66.7%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-54.0125
eV
Raw total energy
-54.0125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
14.1457
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

Li2Ca Ca2Si Ca

Computed at

2023-07-08 14:36:40.420078

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: agm005695790).

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 agm005695790
data_agm005695790
_cell_length_a     8.98318
_cell_length_b     8.98318
_cell_length_c     8.98318
_cell_angle_alpha  105.27930
_cell_angle_beta   112.76695
_cell_angle_gamma  110.45622
_cell_volume       555.57988
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.46540 0.28097 0.18443 1.00000
  Ca2 Ca 0.53460 0.71903 0.81557 1.00000
  Ca3 Ca 0.90347 0.71903 0.18443 1.00000
  Ca4 Ca 0.09653 0.28097 0.81557 1.00000
  Ca5 Ca 0.20960 0.75927 0.96887 1.00000
  Ca6 Ca 0.79040 0.24073 0.03113 1.00000
  Ca7 Ca 0.79040 0.75927 0.54968 1.00000
  Ca8 Ca 0.20960 0.24073 0.45032 1.00000
  Ca9 Ca 0.30863 0.98818 0.67955 1.00000
  Ca10 Ca 0.69137 0.01182 0.32045 1.00000
  Ca11 Ca 0.69137 0.37091 0.67955 1.00000
  Ca12 Ca 0.30863 0.62909 0.32045 1.00000
  Si1 Si 0.50000 0.38966 0.88966 1.00000
  Si2 Si 0.50000 0.61034 0.11034 1.00000
  Si3 Si 0.36837 0.00000 0.36837 1.00000
  Si4 Si 0.63163 1.00000 0.63163 1.00000
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