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LiTlBi

Alexandria ALEX

Alex-ID: agm005602260 · Space group: P2_1/m (#11)

Basic Information

Formula
LiTlBi
Alex-ID
agm005602260
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
160.61
ų
Cell a
3.4641
Å
Cell b
4.6289
Å
Cell c
10.2143
Å
α angle
89.99
°
β angle
78.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlBi
Li
2.00 · 33.3%
Tl
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-17.6717
eV
Raw total energy
-17.6717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.5543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10418_spg63

Decomposition

Li2TlBi Tl2Bi LiBi

Computed at

2023-06-17 19:41:33.561410

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: agm005602260).

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 agm005602260
data_agm005602260
_cell_length_a     3.46414
_cell_length_b     4.62895
_cell_length_c     10.21427
_cell_angle_alpha  89.99420
_cell_angle_beta   78.68731
_cell_angle_gamma  89.99903
_cell_volume       160.60709
_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 0.63761 0.41511 0.01898 1.00000
  Li2 Li 0.53898 0.91490 0.18020 1.00000
  Tl1 Tl 0.78121 0.41512 0.70978 1.00000
  Tl2 Tl 0.39130 0.91519 0.48951 1.00000
  Bi1 Bi 0.98149 0.41508 0.28172 1.00000
  Bi2 Bi 0.19409 0.91516 0.91761 1.00000
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