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Li(AgTe)4

Alexandria ALEX

Alex-ID: agm003597397 · Space group: I-42m (#121)

Basic Information

Formula
Li(AgTe)4
Alex-ID
agm003597397
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
261.22
ų
Cell a
6.3983
Å
Cell b
6.3983
Å
Cell c
7.8221
Å
α angle
114.14
°
β angle
114.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AgTe)4
Li
1.00 · 11.1%
Ag
4.00 · 44.4%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-27.1295
eV
Raw total energy
-27.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

LiAgTe Ag2Te LiTe3

Computed at

2022-04-04 22:14:49.926045

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: agm003597397).

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 agm003597397
data_agm003597397
_cell_length_a     6.39834
_cell_length_b     6.39834
_cell_length_c     7.82206
_cell_angle_alpha  114.14161
_cell_angle_beta   114.14161
_cell_angle_gamma  90.00000
_cell_volume       261.22424
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.23977 0.23977 0.47954 1.00000
  Ag4 Ag 0.76023 0.76023 0.52046 1.00000
  Te1 Te 0.61554 0.61554 0.74879 1.00000
  Te2 Te 0.38446 0.86676 0.25121 1.00000
  Te3 Te 0.13324 0.13324 0.74879 1.00000
  Te4 Te 0.86676 0.38446 0.25121 1.00000
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