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Li2TlAg8

Alexandria ALEX

Alex-ID: agm005990384 · Space group: Immm (#71)

Basic Information

Formula
Li2TlAg8
Alex-ID
agm005990384
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
203.14
ų
Cell a
4.4778
Å
Cell b
7.1579
Å
Cell c
7.6151
Å
α angle
118.03
°
β angle
107.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TlAg8
Li
2.00 · 18.2%
Tl
1.00 · 9.1%
Ag
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-29.0362
eV
Raw total energy
-29.0362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

LiAg3 Ag Tl

Computed at

2023-10-20 14:48:11

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: agm005990384).

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 agm005990384
data_agm005990384
_cell_length_a     4.47781
_cell_length_b     7.15785
_cell_length_c     7.61514
_cell_angle_alpha  118.03307
_cell_angle_beta   107.09799
_cell_angle_gamma  89.99998
_cell_volume       203.13806
_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 0.20148 0.70145 0.40296 1.00000
  Li2 Li 0.79852 0.29855 0.59704 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.65489 0.85924 0.30977 1.00000
  Ag2 Ag 0.34511 0.54946 0.69022 1.00000
  Ag3 Ag 0.15624 0.15623 0.31248 1.00000
  Ag4 Ag 0.99999 0.30671 0.99999 1.00000
  Ag5 Ag 0.84376 0.84377 0.68752 1.00000
  Ag6 Ag 0.65489 0.45054 0.30978 1.00000
  Ag7 Ag 0.34511 0.14076 0.69023 1.00000
  Ag8 Ag 0.00001 0.69329 0.00001 1.00000
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