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Li2TlAg6

Alexandria ALEX

Alex-ID: agm005652443 · Space group: C2/c (#15)

Basic Information

Formula
Li2TlAg6
Alex-ID
agm005652443
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
329.33
ų
Cell a
5.1436
Å
Cell b
8.2377
Å
Cell c
8.2377
Å
α angle
72.18
°
β angle
83.82
°
γ angle
83.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TlAg6
Li
4.00 · 22.2%
Tl
2.00 · 11.1%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.0534
eV/atom
Corrected total energy
-47.5638
eV
Raw total energy
-47.5638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
3.9839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

LiAg3 Tl

Computed at

2023-07-08 11:19:26.200523

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: agm005652443).

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 agm005652443
data_agm005652443
_cell_length_a     5.14361
_cell_length_b     8.23766
_cell_length_c     8.23765
_cell_angle_alpha  72.17795
_cell_angle_beta   83.81837
_cell_angle_gamma  83.81825
_cell_volume       329.32661
_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 0.40218 0.53805 0.78341 1.00000
  Li2 Li 0.09782 0.21659 0.46195 1.00000
  Li3 Li 0.59782 0.46195 0.21659 1.00000
  Li4 Li 0.90218 0.78341 0.53805 1.00000
  Tl1 Tl 0.25000 0.12143 0.87857 1.00000
  Tl2 Tl 0.75000 0.87857 0.12143 1.00000
  Ag1 Ag 0.46824 0.67465 0.43482 1.00000
  Ag2 Ag 0.03176 0.56518 0.32535 1.00000
  Ag3 Ag 0.53176 0.32535 0.56518 1.00000
  Ag4 Ag 0.96824 0.43482 0.67465 1.00000
  Ag5 Ag 0.65965 0.10495 0.35883 1.00000
  Ag6 Ag 0.84035 0.64117 0.89505 1.00000
  Ag7 Ag 0.34035 0.89505 0.64117 1.00000
  Ag8 Ag 0.15965 0.35883 0.10495 1.00000
  Ag9 Ag 0.30328 0.73139 0.00768 1.00000
  Ag10 Ag 0.19672 0.99232 0.26861 1.00000
  Ag11 Ag 0.69672 0.26861 0.99232 1.00000
  Ag12 Ag 0.80328 0.00768 0.73139 1.00000
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