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LiTaNb

Alexandria ALEX

Alex-ID: agm005694239 · Space group: P-1 (#2)

Basic Information

Formula
LiTaNb
Alex-ID
agm005694239
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.07
ų
Cell a
2.7915
Å
Cell b
5.4248
Å
Cell c
7.5524
Å
α angle
101.32
°
β angle
97.54
°
γ angle
77.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTaNb
Li
2.00 · 33.3%
Ta
2.00 · 33.3%
Nb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2523
eV/atom
Formation energy
0.2372
eV/atom
Corrected total energy
-46.2492
eV
Raw total energy
-46.2492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
4.4911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7210_spg1

Decomposition

Ta2Nb TaNb4 Li

Computed at

2023-06-17 18:56:00.093387

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: agm005694239).

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 agm005694239
data_agm005694239
_cell_length_a     2.79147
_cell_length_b     5.42479
_cell_length_c     7.55242
_cell_angle_alpha  101.31792
_cell_angle_beta   97.53681
_cell_angle_gamma  77.65439
_cell_volume       109.07402
_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 0.36719 0.06598 0.92678 1.00000
  Li2 Li 0.86684 0.57389 0.92736 1.00000
  Ta1 Ta 0.02558 0.73217 0.58040 1.00000
  Ta2 Ta 0.21008 0.90762 0.27339 1.00000
  Nb1 Nb 0.69780 0.40524 0.26907 1.00000
  Nb2 Nb 0.53785 0.23454 0.58471 1.00000
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