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Li5(VH6)2

Alexandria ALEX

Alex-ID: agm006363256 · Space group: C2/m (#12)

Basic Information

Formula
Li5(VH6)2
Alex-ID
agm006363256
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.41
ų
Cell a
5.8616
Å
Cell b
5.8616
Å
Cell c
4.8951
Å
α angle
80.42
°
β angle
80.42
°
γ angle
61.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(VH6)2
Li
5.00 · 26.3%
V
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.2767
eV/atom
Corrected total energy
-71.9396
eV
Raw total energy
-71.9396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
3.4469
Total magnetisation
2.9426
μB

Additional Information

Prototype ID

A2B5C12_120_spg12

Decomposition

LiH9 VH2 LiH

Computed at

2024-02-23 11:50:22

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: agm006363256).

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 agm006363256
data_agm006363256
_cell_length_a     5.86165
_cell_length_b     5.86165
_cell_length_c     4.89512
_cell_angle_alpha  80.41540
_cell_angle_beta   80.41540
_cell_angle_gamma  61.80265
_cell_volume       145.41351
_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 0.63333 0.63333 0.98978 1.00000
  Li2 Li 0.76356 0.76356 0.43230 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Li4 Li 0.23644 0.23644 0.56770 1.00000
  Li5 Li 0.36667 0.36667 0.01022 1.00000
  V1 V 0.74922 0.25078 0.50000 1.00000
  V2 V 0.25078 0.74922 0.50000 1.00000
  H1 H 0.08089 0.08089 0.35316 1.00000
  H2 H 0.30893 0.89218 0.75375 1.00000
  H3 H 0.89218 0.30893 0.75375 1.00000
  H4 H 0.44678 0.86622 0.26671 1.00000
  H5 H 0.86622 0.44678 0.26671 1.00000
  H6 H 0.54355 0.54355 0.66100 1.00000
  H7 H 0.45645 0.45645 0.33900 1.00000
  H8 H 0.55322 0.13378 0.73329 1.00000
  H9 H 0.13378 0.55322 0.73329 1.00000
  H10 H 0.69107 0.10782 0.24625 1.00000
  H11 H 0.10782 0.69107 0.24625 1.00000
  H12 H 0.91911 0.91911 0.64684 1.00000
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