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Li4TlAg4

Alexandria ALEX

Alex-ID: agm006049321 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4TlAg4
Alex-ID
agm006049321
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.65
ų
Cell a
4.3808
Å
Cell b
6.4749
Å
Cell c
6.4749
Å
α angle
83.43
°
β angle
70.23
°
γ angle
70.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TlAg4
Li
4.00 · 44.4%
Tl
1.00 · 11.1%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.1231
eV/atom
Corrected total energy
-22.5344
eV
Raw total energy
-22.5344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_217_spg87

Decomposition

Li3Ag8 Li3Tl2Ag LiAg

Computed at

2023-08-10 22:10:11.856635

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: agm006049321).

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 agm006049321
data_agm006049321
_cell_length_a     4.38084
_cell_length_b     6.47491
_cell_length_c     6.47491
_cell_angle_alpha  83.42853
_cell_angle_beta   70.22704
_cell_angle_gamma  70.22705
_cell_volume       162.64542
_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 0.00003 0.67508 0.32485 1.00000
  Li2 Li 0.99997 0.32492 0.67515 1.00000
  Li3 Li 0.67512 0.32485 0.32492 1.00000
  Li4 Li 0.32488 0.67515 0.67508 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.32546 0.34913 0.99995 1.00000
  Ag2 Ag 0.67454 0.65087 0.00005 1.00000
  Ag3 Ag 0.67459 0.99995 0.65087 1.00000
  Ag4 Ag 0.32541 0.00005 0.34913 1.00000
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