Navigation

HEAS Data Platform · Materials Science Database

Ba3Li2Tl

Alexandria ALEX

Alex-ID: agm005677375 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba3Li2Tl
Alex-ID
agm005677375
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
490.14
ų
Cell a
6.1375
Å
Cell b
6.1375
Å
Cell c
15.0248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li2Tl
Ba
6.00 · 50.0%
Li
4.00 · 33.3%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.1336
eV/atom
Corrected total energy
-25.5270
eV
Raw total energy
-25.5270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Ba4Tl Li13Tl3 Ba

Computed at

2023-08-22 06:49:46.097126

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: agm005677375).

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 agm005677375
data_agm005677375
_cell_length_a     6.13749
_cell_length_b     6.13749
_cell_length_c     15.02481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       490.14082
_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 0.33333 0.66667 0.41687 1.00000
  Ba2 Ba 0.66667 0.33333 0.09053 1.00000
  Ba3 Ba 0.00000 0.00000 0.74329 1.00000
  Ba4 Ba 0.00000 0.00000 0.25671 1.00000
  Ba5 Ba 0.33333 0.66667 0.90947 1.00000
  Ba6 Ba 0.66667 0.33333 0.58313 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.33333 0.66667 0.16975 1.00000
  Li3 Li 0.66667 0.33333 0.83025 1.00000
  Li4 Li 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.66778 1.00000
  Tl2 Tl 0.66667 0.33333 0.33222 1.00000
Get direct link