Navigation

HEAS Data Platform · Materials Science Database

LiAg4Te5

Alexandria ALEX

Alex-ID: agm003660134 · Space group: I4/m (#87)

Basic Information

Formula
LiAg4Te5
Alex-ID
agm003660134
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
249.51
ų
Cell a
5.8676
Å
Cell b
7.1505
Å
Cell c
7.1505
Å
α angle
80.31
°
β angle
65.78
°
γ angle
65.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg4Te5
Li
1.00 · 10.0%
Ag
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.1095
eV/atom
Corrected total energy
-30.1219
eV
Raw total energy
-30.1219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ag2Te LiTe3

Computed at

2022-04-06 19:10:58.048968

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: agm003660134).

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 agm003660134
data_agm003660134
_cell_length_a     5.86762
_cell_length_b     7.15051
_cell_length_c     7.15051
_cell_angle_alpha  80.30861
_cell_angle_beta   65.77669
_cell_angle_gamma  65.77669
_cell_volume       249.50631
_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 0.00784 1.00000 1.00000 1.00000
  Ag1 Ag 0.40092 0.39985 0.79738 1.00000
  Ag2 Ag 0.80077 0.79738 0.60015 1.00000
  Ag3 Ag 0.19830 0.20262 0.39985 1.00000
  Ag4 Ag 0.59815 0.60015 0.20262 1.00000
  Te1 Te 0.89156 0.41098 0.80456 1.00000
  Te2 Te 0.30255 0.80456 0.58902 1.00000
  Te3 Te 0.69612 0.19544 0.41098 1.00000
  Te4 Te 0.10710 0.58902 0.19544 1.00000
  Te5 Te 0.50699 0.00000 0.00000 1.00000
Get direct link