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Li3ScBr6

Alexandria ALEX

Alex-ID: agm006016489 · Space group: P-1 (#2)

Basic Information

Formula
Li3ScBr6
Alex-ID
agm006016489
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.75
ų
Cell a
7.2540
Å
Cell b
7.6005
Å
Cell c
7.8639
Å
α angle
58.10
°
β angle
59.52
°
γ angle
59.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ScBr6
Li
3.00 · 30.0%
Sc
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-1.5328
eV/atom
Corrected total energy
-37.4378
eV
Raw total energy
-37.4378
eV

Electronic Structure

Indirect band gap
3.0207
eV
Direct band gap
3.0724
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1026_spg2

Decomposition

ScBr3 LiBr

Computed at

2023-09-17 03:58:44

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: agm006016489).

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 agm006016489
data_agm006016489
_cell_length_a     7.25400
_cell_length_b     7.60047
_cell_length_c     7.86386
_cell_angle_alpha  58.10316
_cell_angle_beta   59.52227
_cell_angle_gamma  59.49756
_cell_volume       299.74861
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.65026 0.85195 0.21226 1.00000
  Br2 Br 0.34974 0.14805 0.78774 1.00000
  Br3 Br 0.79749 0.33280 0.71743 1.00000
  Br4 Br 0.20251 0.66720 0.28257 1.00000
  Br5 Br 0.22253 0.75301 0.76276 1.00000
  Br6 Br 0.77747 0.24699 0.23724 1.00000
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