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LiBe2InCl6

Alexandria ALEX

Alex-ID: agm004980098 · Space group: C2/c (#15)

Basic Information

Formula
LiBe2InCl6
Alex-ID
agm004980098
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
519.64
ų
Cell a
5.8494
Å
Cell b
9.5322
Å
Cell c
9.5322
Å
α angle
99.01
°
β angle
84.72
°
γ angle
84.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBe2InCl6
Li
2.00 · 10.0%
Be
4.00 · 20.0%
In
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-1.7127
eV/atom
Corrected total energy
-73.5722
eV
Raw total energy
-73.5722
eV

Electronic Structure

Indirect band gap
4.0515
eV
Direct band gap
4.2449
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_755_spg15

Decomposition

Li2BeCl4 BeInCl3 BeCl2

Computed at

2023-01-12 22:15:23.668871

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: agm004980098).

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 agm004980098
data_agm004980098
_cell_length_a     5.84936
_cell_length_b     9.53223
_cell_length_c     9.53223
_cell_angle_alpha  99.01076
_cell_angle_beta   84.72392
_cell_angle_gamma  84.72392
_cell_volume       519.64355
_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 0.25000 0.38136 0.61864 1.00000
  Li2 Li 0.75000 0.61864 0.38136 1.00000
  Be1 Be 0.29386 0.77406 0.62852 1.00000
  Be2 Be 0.20614 0.37148 0.22594 1.00000
  Be3 Be 0.70614 0.22594 0.37148 1.00000
  Be4 Be 0.79386 0.62852 0.77406 1.00000
  In1 In 0.25000 0.88683 0.11317 1.00000
  In2 In 0.75000 0.11317 0.88683 1.00000
  Cl1 Cl 0.25964 0.94518 0.77762 1.00000
  Cl2 Cl 0.24036 0.22238 0.05482 1.00000
  Cl3 Cl 0.74036 0.05482 0.22238 1.00000
  Cl4 Cl 0.75964 0.77762 0.94518 1.00000
  Cl5 Cl 0.43771 0.79928 0.43879 1.00000
  Cl6 Cl 0.06229 0.56121 0.20072 1.00000
  Cl7 Cl 0.56229 0.20072 0.56121 1.00000
  Cl8 Cl 0.93771 0.43879 0.79928 1.00000
  Cl9 Cl 0.96770 0.69859 0.59859 1.00000
  Cl10 Cl 0.53230 0.40141 0.30141 1.00000
  Cl11 Cl 0.03230 0.30141 0.40141 1.00000
  Cl12 Cl 0.46770 0.59859 0.69859 1.00000
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