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Li4TlBr5

Alexandria ALEX

Alex-ID: agm006123788 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Li4TlBr5
Alex-ID
agm006123788
Elements
3
Sites
20
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
587.69
ų
Cell a
4.2689
Å
Cell b
4.2689
Å
Cell c
37.2375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TlBr5
Li
8.00 · 40.0%
Tl
2.00 · 10.0%
Br
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.3759
eV/atom
Corrected total energy
-64.2893
eV
Raw total energy
-64.2893
eV

Electronic Structure

Indirect band gap
2.6050
eV
Direct band gap
2.7761
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_546_spg156

Decomposition

TlBr LiBr

Computed at

2023-10-19 13:50:36

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: agm006123788).

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 agm006123788
data_agm006123788
_cell_length_a     4.26892
_cell_length_b     4.26892
_cell_length_c     37.23755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       587.68833
_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 0.33333 0.66667 0.52234 1.00000
  Li2 Li 0.33333 0.66667 0.69998 1.00000
  Li3 Li 0.33333 0.66667 0.87784 1.00000
  Li4 Li 0.66667 0.33333 0.96632 1.00000
  Li5 Li 0.66667 0.33333 0.20006 1.00000
  Li6 Li 0.66667 0.33333 0.43416 1.00000
  Li7 Li 0.66667 0.33333 0.61124 1.00000
  Li8 Li 0.66667 0.33333 0.78902 1.00000
  Tl1 Tl 0.33333 0.66667 0.07983 1.00000
  Tl2 Tl 0.33333 0.66667 0.31361 1.00000
  Br1 Br 0.33333 0.66667 0.98756 1.00000
  Br2 Br 0.33333 0.66667 0.22085 1.00000
  Br3 Br 0.33333 0.66667 0.45312 1.00000
  Br4 Br 0.33333 0.66667 0.63070 1.00000
  Br5 Br 0.33333 0.66667 0.80851 1.00000
  Br6 Br 0.66667 0.33333 0.13012 1.00000
  Br7 Br 0.66667 0.33333 0.36395 1.00000
  Br8 Br 0.66667 0.33333 0.54190 1.00000
  Br9 Br 0.66667 0.33333 0.71962 1.00000
  Br10 Br 0.66667 0.33333 0.89728 1.00000
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