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Li3InBr6

Alexandria ALEX

Alex-ID: agm005255503 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
Li3InBr6
Alex-ID
agm005255503
Elements
3
Sites
20
Space group
P-31c (#163)
Crystal system
trigonal
Volume
521.11
ų
Cell a
6.8830
Å
Cell b
6.8830
Å
Cell c
12.7011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3InBr6
Li
6.00 · 30.0%
In
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.2174
eV/atom
Corrected total energy
-61.4445
eV
Raw total energy
-61.4445
eV

Electronic Structure

Indirect band gap
2.7483
eV
Direct band gap
2.7490
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_34_spg163

Decomposition

InBr3 LiBr

Computed at

2023-05-08 02:04:40.805858

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: agm005255503).

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 agm005255503
data_agm005255503
_cell_length_a     6.88304
_cell_length_b     6.88304
_cell_length_c     12.70109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       521.11250
_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 0.66667 0.33333 0.96561 1.00000
  Li2 Li 0.66667 0.33333 0.53439 1.00000
  Li3 Li 0.00000 0.00000 0.25000 1.00000
  Li4 Li 0.00000 0.00000 0.75000 1.00000
  Li5 Li 0.33333 0.66667 0.03439 1.00000
  Li6 Li 0.33333 0.66667 0.46561 1.00000
  In1 In 0.66667 0.33333 0.25000 1.00000
  In2 In 0.33333 0.66667 0.75000 1.00000
  Br1 Br 0.65867 0.68249 0.87658 1.00000
  Br2 Br 0.02382 0.34133 0.87658 1.00000
  Br3 Br 0.31751 0.97618 0.87658 1.00000
  Br4 Br 0.34133 0.02382 0.37658 1.00000
  Br5 Br 0.68249 0.65867 0.37658 1.00000
  Br6 Br 0.34133 0.31751 0.12342 1.00000
  Br7 Br 0.68249 0.02382 0.12342 1.00000
  Br8 Br 0.97618 0.65867 0.12342 1.00000
  Br9 Br 0.65867 0.97618 0.62342 1.00000
  Br10 Br 0.02382 0.68249 0.62342 1.00000
  Br11 Br 0.97618 0.31751 0.37658 1.00000
  Br12 Br 0.31751 0.34133 0.62342 1.00000
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