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Li2VH2OF5

Alexandria ALEX

Alex-ID: agm005288913 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2VH2OF5
Alex-ID
agm005288913
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.59
ų
Cell a
5.8639
Å
Cell b
5.3521
Å
Cell c
7.8625
Å
α angle
86.50
°
β angle
86.67
°
γ angle
70.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VH2OF5
Li
4.00 · 18.2%
V
2.00 · 9.1%
H
4.00 · 18.2%
O
2.00 · 9.1%
F
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-2.6951
eV/atom
Corrected total energy
-122.2665
eV
Raw total energy
-117.4980
eV

Electronic Structure

Indirect band gap
2.4308
eV
Direct band gap
2.4377
eV
DOS at Fermi level
0.0000
Total magnetisation
-4.0000
μB

Additional Information

Prototype ID

ABC2D2E5_17_spg2

Decomposition

VH6(OF)3 Li3VF6

Computed at

2023-05-09 01:46:37.096799

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: agm005288913).

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 agm005288913
data_agm005288913
_cell_length_a     5.86387
_cell_length_b     5.35210
_cell_length_c     7.86254
_cell_angle_alpha  86.49530
_cell_angle_beta   86.67235
_cell_angle_gamma  70.92801
_cell_volume       232.58719
_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 0.70252 0.75157 0.42729 1.00000
  Li2 Li 0.78165 0.67641 0.03675 1.00000
  Li3 Li 0.22913 0.32655 0.95654 1.00000
  Li4 Li 0.30834 0.25071 0.56597 1.00000
  V1 V 0.76920 0.20332 0.74600 1.00000
  V2 V 0.24166 0.79919 0.24738 1.00000
  H1 H 0.21614 0.90823 0.81894 1.00000
  H2 H 0.17479 0.81636 0.63474 1.00000
  H3 H 0.83663 0.18610 0.35908 1.00000
  H4 H 0.79471 0.09484 0.17485 1.00000
  O1 O 0.13948 0.97114 0.70819 1.00000
  O2 O 0.87169 0.03155 0.28543 1.00000
  F1 F 0.35349 0.03726 0.36854 1.00000
  F2 F 0.27082 0.97136 0.02370 1.00000
  F3 F 0.89760 0.43858 0.86309 1.00000
  F4 F 0.20429 0.61699 0.46619 1.00000
  F5 F 0.41341 0.40411 0.77198 1.00000
  F6 F 0.59729 0.59819 0.22104 1.00000
  F7 F 0.80714 0.38534 0.52721 1.00000
  F8 F 0.11286 0.56432 0.13028 1.00000
  F9 F 0.73935 0.03170 0.96978 1.00000
  F10 F 0.65801 0.96488 0.62472 1.00000
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