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Li3TaN3

Alexandria ALEX

Alex-ID: agm003545327 · Space group: C2/m (#12)

Basic Information

Formula
Li3TaN3
Alex-ID
agm003545327
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.88
ų
Cell a
6.0191
Å
Cell b
6.0191
Å
Cell c
5.5139
Å
α angle
93.15
°
β angle
93.15
°
γ angle
117.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TaN3
Li
6.00 · 42.9%
Ta
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3945
eV/atom
Formation energy
-0.6569
eV/atom
Corrected total energy
-92.0990
eV
Raw total energy
-92.0990
eV

Electronic Structure

Indirect band gap
0.0072
eV
Direct band gap
0.2720
eV
DOS at Fermi level
3.8203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_60_spg12

Decomposition

LiN2 LiTaN2 Li4TaN3

Computed at

2022-03-25 11:13:35.653931

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: agm003545327).

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 agm003545327
data_agm003545327
_cell_length_a     6.01905
_cell_length_b     6.01905
_cell_length_c     5.51387
_cell_angle_alpha  93.14850
_cell_angle_beta   93.14850
_cell_angle_gamma  117.07985
_cell_volume       176.87502
_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 0.62420 0.62420 0.35741 1.00000
  Li2 Li 0.20723 0.79277 0.50000 1.00000
  Li3 Li 0.79277 0.20723 0.50000 1.00000
  Li4 Li 0.27872 0.72128 0.00000 1.00000
  Li5 Li 0.72128 0.27872 0.00000 1.00000
  Li6 Li 0.37580 0.37580 0.64259 1.00000
  Ta1 Ta 0.80275 0.80275 0.84111 1.00000
  Ta2 Ta 0.19725 0.19725 0.15889 1.00000
  N1 N 0.88613 0.88613 0.20067 1.00000
  N2 N 0.79392 0.49643 0.71069 1.00000
  N3 N 0.49643 0.79392 0.71069 1.00000
  N4 N 0.20608 0.50357 0.28931 1.00000
  N5 N 0.50357 0.20608 0.28931 1.00000
  N6 N 0.11387 0.11387 0.79933 1.00000
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