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LiCaTa

Alexandria ALEX

Alex-ID: agm003090708 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
LiCaTa
Alex-ID
agm003090708
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
147.75
ų
Cell a
5.3005
Å
Cell b
5.3005
Å
Cell c
6.0723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaTa
Ca
2.00 · 33.3%
Li
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
1.2445
eV/atom
Formation energy
1.2385
eV/atom
Corrected total energy
-24.1060
eV
Raw total energy
-24.1060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2329
Total magnetisation
4.3922
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Li2Ca Ca Ta

Computed at

2015-04-07 22:55:45

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: agm003090708).

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 agm003090708
data_agm003090708
_cell_length_a     5.30054
_cell_length_b     5.30054
_cell_length_c     6.07227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       147.74846
_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
  Ca1 Ca 0.33333 0.66667 0.75000 1.00000
  Ca2 Ca 0.66667 0.33333 0.25000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.33333 0.66667 0.25000 1.00000
  Ta2 Ta 0.66667 0.33333 0.75000 1.00000
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