Li3TaN2

Alexandria ALEX

Alex-ID: agm006228564 · Space group: Ia-3 (#206)

Alexandria Database API

Basic Information

Formula

Li3TaN2

Alex-ID

agm006228564

Elements

Sites

Space group

Ia-3 (#206)

Crystal system

cubic

Volume

488.24

Å³

Cell a

8.5918

Cell b

9.9210

Cell c

9.9210

α angle

90.00

β angle

125.26

γ angle

54.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3TaN2

24.00 · 50.0%

8.00 · 16.7%

16.00 · 33.3%

Energy & Stability

Energy above hull

0.2586

eV/atom

Formation energy

-0.6895

eV/atom

Corrected total energy

-301.0866

Raw total energy

-301.0866

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.2137

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB2C3_311_spg206

Decomposition

Li7TaN4 Ta2N

Computed at

2023-11-04 05:48:53

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: agm006228564).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006228564
data_agm006228564
_cell_length_a     8.59181
_cell_length_b     9.92097
_cell_length_c     9.92097
_cell_angle_alpha  90.00000
_cell_angle_beta   125.26439
_cell_angle_gamma  54.73561
_cell_volume       488.23892
_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 0.21025 0.05948 0.99647 1.00000
  Li2 Li 0.78975 0.76973 0.50353 1.00000
  Li3 Li 0.78975 0.44052 0.78622 1.00000
  Li4 Li 0.21025 0.73027 0.71378 1.00000
  Li5 Li 0.21730 0.78622 0.27326 1.00000
  Li6 Li 0.78270 0.71378 0.05595 1.00000
  Li7 Li 0.21730 0.99647 0.44405 1.00000
  Li8 Li 0.78270 0.50353 0.22674 1.00000
  Li9 Li 0.67079 0.05595 0.73027 1.00000
  Li10 Li 0.67079 0.27326 0.44052 1.00000
  Li11 Li 0.32921 0.22674 0.76973 1.00000
  Li12 Li 0.32921 0.44405 0.05948 1.00000
  Li13 Li 0.78975 0.94052 0.00352 1.00000
  Li14 Li 0.21025 0.23027 0.49647 1.00000
  Li15 Li 0.21025 0.55948 0.21378 1.00000
  Li16 Li 0.78975 0.26973 0.28622 1.00000
  Li17 Li 0.78270 0.21378 0.72674 1.00000
  Li18 Li 0.21730 0.28622 0.94405 1.00000
  Li19 Li 0.78270 0.00352 0.55595 1.00000
  Li20 Li 0.21730 0.49647 0.77326 1.00000
  Li21 Li 0.32921 0.94405 0.26973 1.00000
  Li22 Li 0.32921 0.72674 0.55948 1.00000
  Li23 Li 0.67079 0.77326 0.23027 1.00000
  Li24 Li 0.67079 0.55595 0.94052 1.00000
  Ta1 Ta 0.23603 0.00000 0.73603 1.00000
  Ta2 Ta 0.76397 0.73603 0.76397 1.00000
  Ta3 Ta 0.76397 0.50000 0.50000 1.00000
  Ta4 Ta 0.23603 0.76397 1.00000 1.00000
  Ta5 Ta 0.76397 1.00000 0.26397 1.00000
  Ta6 Ta 0.23603 0.26397 0.23603 1.00000
  Ta7 Ta 0.23603 0.50000 0.50000 1.00000
  Ta8 Ta 0.76397 0.23603 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
  N4 N 0.00000 0.00000 0.00000 1.00000
  N5 N 0.50000 0.98208 0.75000 1.00000
  N6 N 0.50000 0.51792 0.25000 1.00000
  N7 N 1.00000 0.25000 0.73208 1.00000
  N8 N 0.00000 0.75000 0.76792 1.00000
  N9 N 0.53583 0.73208 0.51792 1.00000
  N10 N 0.46417 0.76792 0.98208 1.00000
  N11 N 0.50000 0.01792 0.25000 1.00000
  N12 N 0.50000 0.48208 0.75000 1.00000
  N13 N 0.00000 0.75000 0.26792 1.00000
  N14 N 1.00000 0.25000 0.23208 1.00000
  N15 N 0.46417 0.26792 0.48208 1.00000
  N16 N 0.53583 0.23208 0.01792 1.00000

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