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LiCa2Si3

Alexandria ALEX

Alex-ID: agm005869735 · Space group: Fmmm (#69)

Basic Information

Formula
LiCa2Si3
Alex-ID
agm005869735
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
255.18
ų
Cell a
5.9488
Å
Cell b
5.9488
Å
Cell c
8.3568
Å
α angle
111.02
°
β angle
111.02
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2Si3
Li
2.00 · 16.7%
Ca
4.00 · 33.3%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.4341
eV/atom
Corrected total energy
-49.5826
eV
Raw total energy
-49.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0811
eV
DOS at Fermi level
1.7599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

LiCa2Si3

Computed at

2023-08-22 12:00:51.097177

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: agm005869735).

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 agm005869735
data_agm005869735
_cell_length_a     5.94880
_cell_length_b     5.94880
_cell_length_c     8.35679
_cell_angle_alpha  111.02391
_cell_angle_beta   111.02392
_cell_angle_gamma  89.54418
_cell_volume       255.18217
_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 0.33281 0.33281 0.66562 1.00000
  Li2 Li 0.66719 0.66719 0.33438 1.00000
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75383 0.75383 0.00000 1.00000
  Ca3 Ca 0.75000 0.25000 0.50000 1.00000
  Ca4 Ca 0.24617 0.24617 1.00000 1.00000
  Si1 Si 0.67231 0.16472 0.83703 1.00000
  Si2 Si 0.83528 0.32769 0.16297 1.00000
  Si3 Si 0.32769 0.83528 0.16297 1.00000
  Si4 Si 0.16472 0.67231 0.83703 1.00000
  Si5 Si 0.83776 0.83776 0.67553 1.00000
  Si6 Si 0.16224 0.16224 0.32447 1.00000
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