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Li7Tl4Ge

Alexandria ALEX

Alex-ID: agm003664550 · Space group: C2/m (#12)

Basic Information

Formula
Li7Tl4Ge
Alex-ID
agm003664550
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.97
ų
Cell a
5.0919
Å
Cell b
8.2392
Å
Cell c
7.2709
Å
α angle
62.28
°
β angle
69.50
°
γ angle
72.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Tl4Ge
Li
7.00 · 58.3%
Tl
4.00 · 33.3%
Ge
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.1369
eV/atom
Corrected total energy
-29.1223
eV
Raw total energy
-29.1223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_89_spg12

Decomposition

Li8Ge3 LiTl Li4Tl3

Computed at

2022-04-20 10:13:43.467194

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: agm003664550).

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 agm003664550
data_agm003664550
_cell_length_a     5.09188
_cell_length_b     8.23916
_cell_length_c     7.27090
_cell_angle_alpha  62.28089
_cell_angle_beta   69.50323
_cell_angle_gamma  72.00073
_cell_volume       248.97425
_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 0.81218 0.87521 0.50042 1.00000
  Li2 Li 0.18782 0.12479 0.49958 1.00000
  Li3 Li 0.06539 0.60591 0.26331 1.00000
  Li4 Li 0.93461 0.39409 0.73669 1.00000
  Li5 Li 0.20560 0.77567 0.81313 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.79440 0.22433 0.18687 1.00000
  Tl1 Tl 0.57965 0.28473 0.55598 1.00000
  Tl2 Tl 0.42035 0.71527 0.44402 1.00000
  Tl3 Tl 0.68332 0.63601 0.99735 1.00000
  Tl4 Tl 0.31668 0.36399 0.00265 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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