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LiVBr3

Alexandria ALEX

Alex-ID: agm005914031 · Space group: C2/m (#12)

Basic Information

Formula
LiVBr3
Alex-ID
agm005914031
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.59
ų
Cell a
6.8158
Å
Cell b
6.8158
Å
Cell c
7.6088
Å
α angle
105.96
°
β angle
105.96
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVBr3
Li
2.00 · 20.0%
V
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-1.0577
eV/atom
Corrected total energy
-42.6788
eV
Raw total energy
-42.6788
eV

Electronic Structure

Indirect band gap
1.0220
eV
Direct band gap
1.0220
eV
DOS at Fermi level
-0.0244
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC3_6373_spg2

Decomposition

Li(VBr3)2 V LiBr

Computed at

2023-07-04 15:00:42.415828

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: agm005914031).

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 agm005914031
data_agm005914031
_cell_length_a     6.81583
_cell_length_b     6.81583
_cell_length_c     7.60876
_cell_angle_alpha  105.96337
_cell_angle_beta   105.96337
_cell_angle_gamma  119.77675
_cell_volume       256.59169
_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 0.69488 0.69488 0.83345 1.00000
  Li2 Li 0.30512 0.30512 0.16655 1.00000
  V1 V 0.83120 0.16880 0.50000 1.00000
  V2 V 0.16880 0.83120 0.50000 1.00000
  Br1 Br 0.28034 0.64008 0.73083 1.00000
  Br2 Br 0.35992 0.71966 0.26917 1.00000
  Br3 Br 0.99161 0.99161 0.25754 1.00000
  Br4 Br 0.00839 0.00839 0.74246 1.00000
  Br5 Br 0.64008 0.28034 0.73083 1.00000
  Br6 Br 0.71966 0.35992 0.26917 1.00000
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