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Li7Tl2Ag

Alexandria ALEX

Alex-ID: agm005850577 · Space group: P3m1 (#156)

Basic Information

Formula
Li7Tl2Ag
Alex-ID
agm005850577
Elements
3
Sites
10
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
187.25
ų
Cell a
4.6281
Å
Cell b
4.6281
Å
Cell c
10.0943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Tl2Ag
Li
7.00 · 70.0%
Tl
2.00 · 20.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-22.1444
eV
Raw total energy
-22.1444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0885
eV
DOS at Fermi level
5.1208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_243_spg156

Decomposition

Li8Ag5 Li8Tl3 Li13Tl3

Computed at

2023-07-26 09:06:24.888243

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: agm005850577).

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 agm005850577
data_agm005850577
_cell_length_a     4.62810
_cell_length_b     4.62810
_cell_length_c     10.09429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.24544
_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 0.33333 0.66667 0.36652 1.00000
  Li2 Li 0.33333 0.66667 0.12803 1.00000
  Li3 Li 0.00000 0.00000 0.41205 1.00000
  Li4 Li 0.00000 0.00000 0.75778 1.00000
  Li5 Li 0.66667 0.33333 0.55157 1.00000
  Li6 Li 0.66667 0.33333 0.94521 1.00000
  Li7 Li 0.33333 0.66667 0.89106 1.00000
  Tl1 Tl 0.66667 0.33333 0.24286 1.00000
  Tl2 Tl 0.33333 0.66667 0.62887 1.00000
  Ag1 Ag 0.00000 0.00000 0.05948 1.00000
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