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Li4AlBr8

Alexandria ALEX

Alex-ID: agm098143199 · Space group: P1 (#1)

Basic Information

Formula
Li4AlBr8
Alex-ID
agm098143199
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
445.51
ų
Cell a
4.5571
Å
Cell b
10.3176
Å
Cell c
11.9670
Å
α angle
53.49
°
β angle
87.43
°
γ angle
80.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4AlBr8
Li
4.00 · 30.8%
Al
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-1.1983
eV/atom
Corrected total energy
-40.3623
eV
Raw total energy
-40.3623
eV

Electronic Structure

Indirect band gap
0.6393
eV
Direct band gap
0.6894
eV
DOS at Fermi level
-0.3099
Total magnetisation
0.9957
μB

Additional Information

Prototype ID

AB4C8_1611_spg1

Decomposition

LiAlBr4 Br LiBr

Computed at

2025-06-22 00:15:47

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: agm098143199).

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 agm098143199
data_agm098143199
_cell_length_a     4.55710
_cell_length_b     10.31764
_cell_length_c     11.96704
_cell_angle_alpha  53.48915
_cell_angle_beta   87.43424
_cell_angle_gamma  80.79028
_cell_volume       445.51086
_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 0.19926 0.19112 0.84554 1.00000
  Li2 Li 0.61694 0.62935 0.73228 1.00000
  Li3 Li 0.80434 0.49226 0.48540 1.00000
  Li4 Li 0.99460 0.01480 0.55899 1.00000
  Al1 Al 0.69882 0.85098 0.17041 1.00000
  Br1 Br 0.36934 0.09139 0.09601 1.00000
  Br2 Br 0.54271 0.60297 0.25372 1.00000
  Br3 Br 0.08279 0.71718 0.74645 1.00000
  Br4 Br 0.16361 0.21714 0.59716 1.00000
  Br5 Br 0.93213 0.78040 0.37614 1.00000
  Br6 Br 0.47754 0.12074 0.43130 1.00000
  Br7 Br 0.67502 0.38124 0.73370 1.00000
  Br8 Br 0.94290 0.91043 0.97290 1.00000
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