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Li4AgTe

Alexandria ALEX

Alex-ID: agm005447501 · Space group: F-43m (#216)

Basic Information

Formula
Li4AgTe
Alex-ID
agm005447501
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
112.04
ų
Cell a
5.4112
Å
Cell b
5.4112
Å
Cell c
5.4112
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4AgTe
Li
4.00 · 66.7%
Ag
1.00 · 16.7%
Te
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4511
eV/atom
Formation energy
-0.1554
eV/atom
Corrected total energy
-14.5807
eV
Raw total energy
-14.5807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1111
eV
DOS at Fermi level
2.7085
Total magnetisation
0.9225
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Li8Ag5 Li3Ag Li2Te

Computed at

2023-03-21 09:36:31.464421

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: agm005447501).

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 agm005447501
data_agm005447501
_cell_length_a     5.41120
_cell_length_b     5.41120
_cell_length_c     5.41120
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       112.03826
_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 0.87539 0.37487 0.37487 1.00000
  Li2 Li 0.37487 0.37487 0.87539 1.00000
  Li3 Li 0.37487 0.87539 0.37487 1.00000
  Li4 Li 0.37487 0.37487 0.37487 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
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