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LiTa2

Alexandria ALEX

Alex-ID: agm005444607 · Space group: C2/m (#12)

Basic Information

Formula
LiTa2
Alex-ID
agm005444607
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.44
ų
Cell a
5.3260
Å
Cell b
5.3260
Å
Cell c
7.8397
Å
α angle
73.23
°
β angle
73.23
°
γ angle
30.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa2
Li
2.00 · 33.3%
Ta
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3318
eV/atom
Formation energy
0.3318
eV/atom
Corrected total energy
-49.2474
eV
Raw total energy
-49.2474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0576
eV
DOS at Fermi level
4.0551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_200_spg12

Decomposition

Ta Li

Computed at

2023-03-21 10:45:23.486604

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: agm005444607).

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 agm005444607
data_agm005444607
_cell_length_a     5.32597
_cell_length_b     5.32597
_cell_length_c     7.83970
_cell_angle_alpha  73.22763
_cell_angle_beta   73.22763
_cell_angle_gamma  30.73357
_cell_volume       108.43822
_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 0.35778 0.35778 0.02297 1.00000
  Li2 Li 0.64222 0.64222 0.97703 1.00000
  Ta1 Ta 0.03784 0.03784 0.69914 1.00000
  Ta2 Ta 0.68045 0.68045 0.36936 1.00000
  Ta3 Ta 0.96216 0.96216 0.30086 1.00000
  Ta4 Ta 0.31955 0.31955 0.63064 1.00000
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