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BaLi3Tl2

Alexandria ALEX

Alex-ID: agm003409986 · Space group: C2/m (#12)

Basic Information

Formula
BaLi3Tl2
Alex-ID
agm003409986
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.23
ų
Cell a
4.9083
Å
Cell b
9.3989
Å
Cell c
8.1272
Å
α angle
114.36
°
β angle
90.00
°
γ angle
105.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi3Tl2
Ba
2.00 · 16.7%
Li
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.2286
eV/atom
Corrected total energy
-27.5365
eV
Raw total energy
-27.5365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
7.1450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1025_spg12

Decomposition

Li8Tl3 Li13Tl3 BaTl

Computed at

2022-02-13 12:07:17.479169

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: agm003409986).

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 agm003409986
data_agm003409986
_cell_length_a     4.90835
_cell_length_b     9.39887
_cell_length_c     8.12717
_cell_angle_alpha  114.35568
_cell_angle_beta   90.00000
_cell_angle_gamma  105.13616
_cell_volume       327.23150
_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 0.84413 0.68827 0.91970 1.00000
  Ba2 Ba 0.15587 0.31173 0.08030 1.00000
  Li1 Li 0.30928 0.61856 0.54743 1.00000
  Li2 Li 0.98687 0.97373 0.64620 1.00000
  Li3 Li 0.58718 0.17435 0.62973 1.00000
  Li4 Li 0.41282 0.82565 0.37027 1.00000
  Li5 Li 0.01313 0.02627 0.35380 1.00000
  Li6 Li 0.69072 0.38144 0.45257 1.00000
  Tl1 Tl 0.47549 0.95098 0.79792 1.00000
  Tl2 Tl 0.52451 0.04902 0.20208 1.00000
  Tl3 Tl 0.82740 0.65481 0.35817 1.00000
  Tl4 Tl 0.17260 0.34519 0.64183 1.00000
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