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LiTeN

Alexandria ALEX

Alex-ID: agm005609459 · Space group: C2/m (#12)

Basic Information

Formula
LiTeN
Alex-ID
agm005609459
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.70
ų
Cell a
9.9035
Å
Cell b
12.5924
Å
Cell c
4.2977
Å
α angle
139.58
°
β angle
154.31
°
γ angle
44.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTeN
Li
2.00 · 33.3%
Te
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.5472
eV/atom
Corrected total energy
-29.2994
eV
Raw total energy
-29.2994
eV

Electronic Structure

Indirect band gap
0.8061
eV
Direct band gap
0.9328
eV
DOS at Fermi level
-0.0502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_542_spg12

Decomposition

Li2TeN2 LiTe3 TeN2

Computed at

2023-06-19 10:39:58.846050

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: agm005609459).

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 agm005609459
data_agm005609459
_cell_length_a     9.90350
_cell_length_b     12.59236
_cell_length_c     4.29772
_cell_angle_alpha  139.58139
_cell_angle_beta   154.30691
_cell_angle_gamma  44.13475
_cell_volume       149.70078
_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 0.38258 0.33446 0.05207 1.00000
  Li2 Li 0.61742 0.66554 0.94793 1.00000
  Te1 Te 0.92080 0.35124 0.62340 1.00000
  Te2 Te 0.07920 0.64876 0.37660 1.00000
  N1 N 0.52126 0.93119 0.38353 1.00000
  N2 N 0.47874 0.06881 0.61647 1.00000
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