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Li4BrCl3

Alexandria ALEX

Alex-ID: agm006010070 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Li4BrCl3
Alex-ID
agm006010070
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
362.11
ų
Cell a
6.3024
Å
Cell b
7.0488
Å
Cell c
8.1510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4BrCl3
Cl
6.00 · 37.5%
Br
2.00 · 12.5%
Li
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-1.9675
eV/atom
Corrected total energy
-57.6591
eV
Raw total energy
-57.6591
eV

Electronic Structure

Indirect band gap
5.3357
eV
Direct band gap
5.3357
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB3C4_679_spg31

Decomposition

LiBr LiCl

Computed at

2023-09-28 20:14:02.953033

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: agm006010070).

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 agm006010070
data_agm006010070
_cell_length_a     6.30244
_cell_length_b     7.04882
_cell_length_c     8.15103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.10782
_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
  Cl1 Cl 0.51790 0.82138 0.00000 1.00000
  Cl2 Cl 0.01927 0.66324 0.24847 1.00000
  Cl3 Cl 0.51927 0.33676 0.25153 1.00000
  Cl4 Cl 0.01790 0.17862 0.50000 1.00000
  Cl5 Cl 0.51927 0.33676 0.74847 1.00000
  Cl6 Cl 0.01927 0.66324 0.75153 1.00000
  Br1 Br 0.05301 0.16342 0.00000 1.00000
  Br2 Br 0.55301 0.83658 0.50000 1.00000
  Li1 Li 0.13579 0.81138 0.00000 1.00000
  Li2 Li 0.49510 0.16078 0.00000 1.00000
  Li3 Li 0.13747 0.34184 0.26200 1.00000
  Li4 Li 0.63747 0.65816 0.23800 1.00000
  Li5 Li 0.99510 0.83922 0.50000 1.00000
  Li6 Li 0.63579 0.18862 0.50000 1.00000
  Li7 Li 0.63747 0.65816 0.76200 1.00000
  Li8 Li 0.13747 0.34184 0.73800 1.00000
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