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LiV(H3Os)2

Alexandria ALEX

Alex-ID: agm007463040 · Space group: C2/c (#15)

Basic Information

Formula
LiV(H3Os)2
Alex-ID
agm007463040
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
148.06
ų
Cell a
5.7298
Å
Cell b
5.7298
Å
Cell c
4.6624
Å
α angle
81.14
°
β angle
81.14
°
γ angle
96.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(H3Os)2
Li
2.00 · 10.0%
V
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2793
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-105.8301
eV
Raw total energy
-105.8301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.5767
Total magnetisation
1.6149
μB

Additional Information

Prototype ID

ABC2D6_423_spg15

Decomposition

Li2H8Os VH2 Os

Computed at

2024-02-09 08:49:36

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: agm007463040).

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 agm007463040
data_agm007463040
_cell_length_a     5.72979
_cell_length_b     5.72979
_cell_length_c     4.66242
_cell_angle_alpha  81.13665
_cell_angle_beta   81.13665
_cell_angle_gamma  96.22131
_cell_volume       148.06093
_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 0.58320 0.41680 0.25000 1.00000
  Li2 Li 0.41680 0.58320 0.75000 1.00000
  V1 V 0.17391 0.82609 0.25000 1.00000
  V2 V 0.82609 0.17391 0.75000 1.00000
  H1 H 0.58267 0.13063 0.10086 1.00000
  H2 H 0.86937 0.41733 0.39914 1.00000
  H3 H 0.41733 0.86937 0.89914 1.00000
  H4 H 0.13063 0.58267 0.60086 1.00000
  H5 H 0.70553 0.84099 0.97870 1.00000
  H6 H 0.15901 0.29447 0.52130 1.00000
  H7 H 0.29447 0.15901 0.02130 1.00000
  H8 H 0.84099 0.70553 0.47870 1.00000
  H9 H 0.46230 0.71326 0.35025 1.00000
  H10 H 0.28674 0.53770 0.14975 1.00000
  H11 H 0.53770 0.28674 0.64975 1.00000
  H12 H 0.71326 0.46230 0.85025 1.00000
  Os1 Os 0.93637 0.69263 0.82713 1.00000
  Os2 Os 0.30737 0.06363 0.67287 1.00000
  Os3 Os 0.06363 0.30737 0.17287 1.00000
  Os4 Os 0.69263 0.93637 0.32713 1.00000
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