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LiCa4

Alexandria ALEX

Alex-ID: agm005506535 · Space group: Fd-3m (#227)

Basic Information

Formula
LiCa4
Alex-ID
agm005506535
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
407.59
ų
Cell a
8.3224
Å
Cell b
8.3224
Å
Cell c
8.3224
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa4
Li
2.00 · 20.0%
Ca
8.00 · 80.0%

Energy & Stability

Energy above hull
0.3013
eV/atom
Formation energy
0.2976
eV/atom
Corrected total energy
-16.8677
eV
Raw total energy
-16.8677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
11.1511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

Li2Ca Ca

Computed at

2023-03-20 06:55:22.426408

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: agm005506535).

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 agm005506535
data_agm005506535
_cell_length_a     8.32238
_cell_length_b     8.32238
_cell_length_c     8.32238
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       407.59367
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.75000 0.75000 0.75000 1.00000
  Ca1 Ca 0.88982 0.88982 0.88982 1.00000
  Ca2 Ca 0.33055 0.88982 0.88982 1.00000
  Ca3 Ca 0.88982 0.88982 0.33055 1.00000
  Ca4 Ca 0.91945 0.36018 0.36018 1.00000
  Ca5 Ca 0.36018 0.36018 0.36018 1.00000
  Ca6 Ca 0.88982 0.33055 0.88982 1.00000
  Ca7 Ca 0.36018 0.36018 0.91945 1.00000
  Ca8 Ca 0.36018 0.91945 0.36018 1.00000
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