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Ba2Li12TlAg3

Alexandria ALEX

Alex-ID: agm004501487 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Li12TlAg3
Alex-ID
agm004501487
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
476.97
ų
Cell a
9.0276
Å
Cell b
9.0276
Å
Cell c
9.0276
Å
α angle
56.40
°
β angle
56.40
°
γ angle
56.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li12TlAg3
Ba
2.00 · 11.1%
Li
12.00 · 66.7%
Tl
1.00 · 5.6%
Ag
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2522
eV/atom
Formation energy
0.0945
eV/atom
Corrected total energy
-36.0304
eV
Raw total energy
-36.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
12.8643
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

Ba4Tl Li3Ag Li13Tl3 Ba

Computed at

2022-06-20 04:07:53.867332

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: agm004501487).

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 agm004501487
data_agm004501487
_cell_length_a     9.02761
_cell_length_b     9.02761
_cell_length_c     9.02761
_cell_angle_alpha  56.40280
_cell_angle_beta   56.40280
_cell_angle_gamma  56.40280
_cell_volume       476.96559
_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
  Ba1 Ba 0.58209 0.58209 0.58209 1.00000
  Ba2 Ba 0.41791 0.41791 0.41791 1.00000
  Li1 Li 0.21695 0.21695 0.88560 1.00000
  Li2 Li 0.84355 0.84355 0.45856 1.00000
  Li3 Li 0.45856 0.84355 0.84355 1.00000
  Li4 Li 0.88560 0.21695 0.21695 1.00000
  Li5 Li 0.84355 0.45856 0.84355 1.00000
  Li6 Li 0.21695 0.88560 0.21695 1.00000
  Li7 Li 0.78305 0.78305 0.11440 1.00000
  Li8 Li 0.15645 0.15645 0.54144 1.00000
  Li9 Li 0.54144 0.15645 0.15645 1.00000
  Li10 Li 0.11440 0.78305 0.78305 1.00000
  Li11 Li 0.15645 0.54144 0.15645 1.00000
  Li12 Li 0.78305 0.11440 0.78305 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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