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BaLi2TlBi2

Alexandria ALEX

Alex-ID: agm052124672 · Space group: P-3m1 (#164)

Basic Information

Formula
BaLi2TlBi2
Alex-ID
agm052124672
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
180.09
ų
Cell a
4.9812
Å
Cell b
4.9812
Å
Cell c
8.2826
Å
α angle
90.79
°
β angle
89.21
°
γ angle
118.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2TlBi2
Ba
1.00 · 16.7%
Li
2.00 · 33.3%
Tl
1.00 · 16.7%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.5132
eV/atom
Corrected total energy
-18.9578
eV
Raw total energy
-18.9578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0925
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Ba(LiBi)2 Tl

Computed at

2025-04-15 19:17:40

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: agm052124672).

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 agm052124672
data_agm052124672
_cell_length_a     4.98118
_cell_length_b     4.98118
_cell_length_c     8.28258
_cell_angle_alpha  90.78876
_cell_angle_beta   89.21124
_cell_angle_gamma  118.78376
_cell_volume       180.09341
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.33289 0.66711 0.63111 1.00000
  Li2 Li 0.66711 0.33289 0.36889 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.33363 0.66637 0.26146 1.00000
  Bi2 Bi 0.66637 0.33363 0.73854 1.00000
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