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LiVBr2

Alexandria ALEX

Alex-ID: agm002848005 · Space group: I-42d (#122)

Basic Information

Formula
LiVBr2
Alex-ID
agm002848005
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
211.54
ų
Cell a
6.0486
Å
Cell b
6.0486
Å
Cell c
7.1920
Å
α angle
65.13
°
β angle
65.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVBr2
V
2.00 · 25.0%
Br
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5445
eV/atom
Formation energy
-0.5391
eV/atom
Corrected total energy
-33.0694
eV
Raw total energy
-33.0694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8991
Total magnetisation
7.9998
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Li(VBr3)2 V LiBr

Computed at

2020-07-01 22:37:38

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: agm002848005).

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 agm002848005
data_agm002848005
_cell_length_a     6.04857
_cell_length_b     6.04857
_cell_length_c     7.19201
_cell_angle_alpha  65.13345
_cell_angle_beta   65.13345
_cell_angle_gamma  90.00000
_cell_volume       211.53823
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.61113 0.12500 0.25000 1.00000
  Br2 Br 0.13887 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.38887 0.75000 1.00000
  Br4 Br 0.87500 0.86113 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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