Navigation

HEAS Data Platform · Materials Science Database

LiTl2BiBr6

Alexandria ALEX

Alex-ID: agm004936767 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LiTl2BiBr6
Alex-ID
agm004936767
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
663.73
ų
Cell a
7.6016
Å
Cell b
7.9962
Å
Cell c
10.9198
Å
α angle
90.00
°
β angle
89.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2BiBr6
Li
2.00 · 10.0%
Tl
4.00 · 20.0%
Bi
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.9450
eV/atom
Corrected total energy
-60.0289
eV
Raw total energy
-60.0289
eV

Electronic Structure

Indirect band gap
2.8551
eV
Direct band gap
3.0055
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Tl3BiBr6 LiBr BiBr3

Computed at

2022-07-25 12:00:21.591344

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: agm004936767).

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 agm004936767
data_agm004936767
_cell_length_a     7.60156
_cell_length_b     7.99615
_cell_length_c     10.91979
_cell_angle_alpha  90.00000
_cell_angle_beta   89.67268
_cell_angle_gamma  90.00000
_cell_volume       663.72896
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.02473 0.92228 0.25118 1.00000
  Tl2 Tl 0.52473 0.57772 0.75118 1.00000
  Tl3 Tl 0.97527 0.07772 0.74882 1.00000
  Tl4 Tl 0.47527 0.42228 0.24882 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.30886 0.70115 0.04662 1.00000
  Br2 Br 0.80886 0.79885 0.54662 1.00000
  Br3 Br 0.69114 0.29885 0.95338 1.00000
  Br4 Br 0.19114 0.20115 0.45338 1.00000
  Br5 Br 0.30230 0.69662 0.45537 1.00000
  Br6 Br 0.80230 0.80338 0.95537 1.00000
  Br7 Br 0.69770 0.30338 0.54463 1.00000
  Br8 Br 0.19770 0.19662 0.04463 1.00000
  Br9 Br 0.90522 0.51681 0.25620 1.00000
  Br10 Br 0.40522 0.98319 0.75620 1.00000
  Br11 Br 0.09478 0.48319 0.74380 1.00000
  Br12 Br 0.59478 0.01681 0.24380 1.00000
Get direct link