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Li5Ta

Alexandria ALEX

Alex-ID: agm005448656 · Space group: Amm2 (#38)

Basic Information

Formula
Li5Ta
Alex-ID
agm005448656
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
106.82
ų
Cell a
8.3872
Å
Cell b
8.3872
Å
Cell c
4.9153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ta
Li
5.00 · 83.3%
Ta
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3053
eV/atom
Formation energy
0.3053
eV/atom
Corrected total energy
-19.5898
eV
Raw total energy
-19.5898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
4.5611
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

AB5_266_spg38

Decomposition

Ta Li

Computed at

2023-03-21 09:57:10.306099

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: agm005448656).

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 agm005448656
data_agm005448656
_cell_length_a     8.38717
_cell_length_b     8.38717
_cell_length_c     4.91526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.00446
_cell_volume       106.82081
_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 0.01042 0.98958 0.00000 1.00000
  Li2 Li 0.33889 0.66111 0.00000 1.00000
  Li3 Li 0.67348 0.32652 0.00000 1.00000
  Li4 Li 0.43979 0.56021 0.50000 1.00000
  Li5 Li 0.76567 0.23433 0.50000 1.00000
  Ta1 Ta 0.10508 0.89492 0.50000 1.00000
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