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LiTa4TiN8

Alexandria ALEX

Alex-ID: agm004917618 · Space group: R3m (#160)

Basic Information

Formula
LiTa4TiN8
Alex-ID
agm004917618
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
168.73
ų
Cell a
6.2235
Å
Cell b
6.2235
Å
Cell c
6.1819
Å
α angle
59.78
°
β angle
59.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa4TiN8
Li
1.00 · 7.1%
Ta
4.00 · 28.6%
Ti
1.00 · 7.1%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-1.2490
eV/atom
Corrected total energy
-138.3247
eV
Raw total energy
-138.3247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

LiTi5N6 LiTaN2 Ta3N5 LiTa3N4

Computed at

2022-07-02 11:39:18.468798

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: agm004917618).

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 agm004917618
data_agm004917618
_cell_length_a     6.22346
_cell_length_b     6.22346
_cell_length_c     6.18186
_cell_angle_alpha  59.77717
_cell_angle_beta   59.77717
_cell_angle_gamma  60.00000
_cell_volume       168.73172
_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 0.37579 0.37579 0.87263 1.00000
  Ta1 Ta 0.62396 0.62396 0.12813 1.00000
  Ta2 Ta 0.00525 0.48348 0.50602 1.00000
  Ta3 Ta 0.48348 0.00525 0.50602 1.00000
  Ta4 Ta 0.00525 0.00525 0.50602 1.00000
  Ti1 Ti 0.00648 0.00648 0.98057 1.00000
  N1 N 0.23622 0.78981 0.73775 1.00000
  N2 N 0.78981 0.23622 0.73775 1.00000
  N3 N 0.23622 0.23622 0.73775 1.00000
  N4 N 0.23904 0.23904 0.28288 1.00000
  N5 N 0.75446 0.23378 0.25730 1.00000
  N6 N 0.23378 0.75446 0.25730 1.00000
  N7 N 0.75446 0.75446 0.25730 1.00000
  N8 N 0.75581 0.75581 0.73257 1.00000
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