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Li4TeN8

Alexandria ALEX

Alex-ID: agm097986604 · Space group: P1 (#1)

Basic Information

Formula
Li4TeN8
Alex-ID
agm097986604
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
229.96
ų
Cell a
4.6027
Å
Cell b
7.8048
Å
Cell c
7.1328
Å
α angle
115.17
°
β angle
82.85
°
γ angle
94.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TeN8
Li
4.00 · 30.8%
Te
1.00 · 7.7%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.4853
eV/atom
Corrected total energy
-80.7259
eV
Raw total energy
-80.7259
eV

Electronic Structure

Indirect band gap
1.8740
eV
Direct band gap
1.8933
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1927_spg1

Decomposition

LiN3 Li2TeN2

Computed at

2025-06-22 01:06:15

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: agm097986604).

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 agm097986604
data_agm097986604
_cell_length_a     4.60268
_cell_length_b     7.80479
_cell_length_c     7.13283
_cell_angle_alpha  115.17256
_cell_angle_beta   82.85376
_cell_angle_gamma  94.81991
_cell_volume       229.95867
_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 0.38101 0.95346 0.86397 1.00000
  Li2 Li 0.80221 0.39496 0.05405 1.00000
  Li3 Li 0.35435 0.29805 0.30110 1.00000
  Li4 Li 0.02590 0.06507 0.51027 1.00000
  Te1 Te 0.86689 0.08319 0.12926 1.00000
  N1 N 0.70407 0.24153 0.75187 1.00000
  N2 N 0.11101 0.59369 0.98123 1.00000
  N3 N 0.39212 0.70527 0.41223 1.00000
  N4 N 0.33407 0.28858 0.57830 1.00000
  N5 N 0.29867 0.85172 0.53737 1.00000
  N6 N 0.51951 0.26775 0.66591 1.00000
  N7 N 0.48368 0.55837 0.28781 1.00000
  N8 N 0.22651 0.69835 0.92663 1.00000
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