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LiCaLa

Alexandria ALEX

Alex-ID: agm005686546 · Space group: Cmcm (#63)

Basic Information

Formula
LiCaLa
Alex-ID
agm005686546
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
196.68
ų
Cell a
3.7674
Å
Cell b
5.7480
Å
Cell c
9.2742
Å
α angle
90.00
°
β angle
101.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaLa
Li
2.00 · 33.3%
Ca
2.00 · 33.3%
La
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-17.5254
eV
Raw total energy
-17.5254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.8919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Li2Ca Ca La

Computed at

2023-06-17 18:26:40.226002

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: agm005686546).

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 agm005686546
data_agm005686546
_cell_length_a     3.76742
_cell_length_b     5.74800
_cell_length_c     9.27417
_cell_angle_alpha  90.00409
_cell_angle_beta   101.67501
_cell_angle_gamma  89.99945
_cell_volume       196.67824
_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 0.07061 0.25002 0.63900 1.00000
  Li2 Li 0.92939 0.74998 0.36100 1.00000
  Ca1 Ca 0.41270 0.24999 0.32437 1.00000
  Ca2 Ca 0.58730 0.75001 0.67563 1.00000
  La1 La 0.72482 0.25001 0.94755 1.00000
  La2 La 0.27518 0.74999 0.05245 1.00000
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