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Li4IBr3

Alexandria ALEX

Alex-ID: agm006010050 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Li4IBr3
Alex-ID
agm006010050
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
446.89
ų
Cell a
6.7957
Å
Cell b
7.5393
Å
Cell c
8.7224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4IBr3
I
2.00 · 12.5%
Br
6.00 · 37.5%
Li
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.4526
eV/atom
Corrected total energy
-51.6905
eV
Raw total energy
-51.6905
eV

Electronic Structure

Indirect band gap
4.4908
eV
Direct band gap
4.4908
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

LiI LiBr

Computed at

2023-09-28 20:24:30.565239

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: agm006010050).

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 agm006010050
data_agm006010050
_cell_length_a     6.79573
_cell_length_b     7.53926
_cell_length_c     8.72244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       446.89214
_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
  I1 I 0.04507 0.16372 0.00000 1.00000
  I2 I 0.54507 0.83628 0.50000 1.00000
  Br1 Br 0.51845 0.82082 0.00000 1.00000
  Br2 Br 0.02061 0.66331 0.24946 1.00000
  Br3 Br 0.52061 0.33669 0.25054 1.00000
  Br4 Br 0.01845 0.17918 0.50000 1.00000
  Br5 Br 0.52061 0.33669 0.74946 1.00000
  Br6 Br 0.02061 0.66331 0.75054 1.00000
  Li1 Li 0.14051 0.80673 0.00000 1.00000
  Li2 Li 0.48276 0.15993 0.00000 1.00000
  Li3 Li 0.14363 0.34395 0.26533 1.00000
  Li4 Li 0.64363 0.65605 0.23467 1.00000
  Li5 Li 0.98276 0.84007 0.50000 1.00000
  Li6 Li 0.64051 0.19327 0.50000 1.00000
  Li7 Li 0.64363 0.65605 0.76533 1.00000
  Li8 Li 0.14363 0.34395 0.73467 1.00000
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