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Li2DyInBr6

Alexandria ALEX

Alex-ID: agm061661847 · Space group: R-3 (#148)

Basic Information

Formula
Li2DyInBr6
Alex-ID
agm061661847
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
335.22
ų
Cell a
8.8886
Å
Cell b
8.8886
Å
Cell c
8.8886
Å
α angle
46.32
°
β angle
46.32
°
γ angle
46.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2DyInBr6
Li
2.00 · 20.0%
Dy
1.00 · 10.0%
In
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.4930
eV/atom
Corrected total energy
-36.1680
eV
Raw total energy
-36.1680
eV

Electronic Structure

Indirect band gap
3.4803
eV
Direct band gap
3.6891
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Dy(InBr2)3 LiBr DyBr3

Computed at

2024-11-07 21:00:24.419488

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: agm061661847).

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 agm061661847
data_agm061661847
_cell_length_a     8.88858
_cell_length_b     8.88858
_cell_length_c     8.88858
_cell_angle_alpha  46.31709
_cell_angle_beta   46.31709
_cell_angle_gamma  46.31709
_cell_volume       335.22292
_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 0.82936 0.82936 0.82936 1.00000
  Li2 Li 0.17064 0.17064 0.17064 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.09984 0.43413 0.77010 1.00000
  Br2 Br 0.77010 0.09984 0.43413 1.00000
  Br3 Br 0.43413 0.77010 0.09984 1.00000
  Br4 Br 0.22990 0.90016 0.56587 1.00000
  Br5 Br 0.56587 0.22990 0.90016 1.00000
  Br6 Br 0.90016 0.56587 0.22990 1.00000
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