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Li6TeN4

Alexandria ALEX

Alex-ID: agm005252876 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Li6TeN4
Alex-ID
agm005252876
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
230.19
ų
Cell a
6.8211
Å
Cell b
6.8211
Å
Cell c
4.9473
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6TeN4
Li
12.00 · 54.5%
Te
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-0.4616
eV/atom
Corrected total energy
-103.0233
eV
Raw total energy
-103.0233
eV

Electronic Structure

Indirect band gap
2.0612
eV
Direct band gap
2.0890
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_424_spg137

Decomposition

Li2Te LiN

Computed at

2023-05-08 23:34:38.242464

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: agm005252876).

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 agm005252876
data_agm005252876
_cell_length_a     6.82112
_cell_length_b     6.82112
_cell_length_c     4.94732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.18726
_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 0.50000 0.00000 0.57514 1.00000
  Li2 Li 0.00000 0.50000 0.92486 1.00000
  Li3 Li 0.00000 0.50000 0.42486 1.00000
  Li4 Li 0.50000 0.00000 0.07514 1.00000
  Li5 Li 0.21255 0.21255 0.50000 1.00000
  Li6 Li 0.78745 0.78745 0.50000 1.00000
  Li7 Li 0.71255 0.71255 0.00000 1.00000
  Li8 Li 0.28745 0.28745 0.00000 1.00000
  Li9 Li 0.21255 0.78745 0.50000 1.00000
  Li10 Li 0.78745 0.21255 0.50000 1.00000
  Li11 Li 0.71255 0.28745 0.00000 1.00000
  Li12 Li 0.28745 0.71255 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.25107 0.29888 1.00000
  N2 N 0.50000 0.74893 0.29888 1.00000
  N3 N 0.00000 0.75107 0.20112 1.00000
  N4 N 0.00000 0.24893 0.20112 1.00000
  N5 N 0.25107 0.50000 0.70112 1.00000
  N6 N 0.74893 0.50000 0.70112 1.00000
  N7 N 0.75107 0.00000 0.79888 1.00000
  N8 N 0.24893 0.00000 0.79888 1.00000
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