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LiCaCuSi2

Alexandria ALEX

Alex-ID: agm005018530 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
LiCaCuSi2
Alex-ID
agm005018530
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
85.90
ų
Cell a
4.0969
Å
Cell b
4.0969
Å
Cell c
5.8808
Å
α angle
110.38
°
β angle
110.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaCuSi2
Li
1.00 · 20.0%
Ca
1.00 · 20.0%
Cu
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.3408
eV/atom
Corrected total energy
-20.6258
eV
Raw total energy
-20.6258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li2CuSi Ca2CuSi3

Computed at

2022-07-04 13:06:44.536833

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: agm005018530).

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 agm005018530
data_agm005018530
_cell_length_a     4.09685
_cell_length_b     4.09685
_cell_length_c     5.88083
_cell_angle_alpha  110.38474
_cell_angle_beta   110.38474
_cell_angle_gamma  90.00000
_cell_volume       85.89844
_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 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61360 0.61360 0.22720 1.00000
  Si2 Si 0.38640 0.38640 0.77280 1.00000
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