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Li2VInH8

Alexandria ALEX

Alex-ID: agm007259288 · Space group: P2 (#3)

Basic Information

Formula
Li2VInH8
Alex-ID
agm007259288
Elements
4
Sites
12
Space group
P2 (#3)
Crystal system
monoclinic
Volume
120.53
ų
Cell a
5.1672
Å
Cell b
5.2332
Å
Cell c
5.1120
Å
α angle
90.29
°
β angle
90.08
°
γ angle
119.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VInH8
Li
2.00 · 16.7%
V
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.2365
eV/atom
Corrected total energy
-44.4717
eV
Raw total energy
-44.4717
eV

Electronic Structure

Indirect band gap
1.9293
eV
Direct band gap
2.1369
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1148_spg12

Decomposition

LiH LiH9 VH2 InH2

Computed at

2024-02-08 03:26:39

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: agm007259288).

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 agm007259288
data_agm007259288
_cell_length_a     5.16717
_cell_length_b     5.23318
_cell_length_c     5.11196
_cell_angle_alpha  90.28931
_cell_angle_beta   90.08113
_cell_angle_gamma  119.31451
_cell_volume       120.52715
_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 0.32930 0.66132 0.50191 1.00000
  Li2 Li 0.66643 0.33765 0.50025 1.00000
  V1 V 0.00045 0.00012 0.50036 1.00000
  In1 In 0.99961 0.99957 0.99997 1.00000
  H1 H 0.03904 0.30615 0.66136 1.00000
  H2 H 0.80348 0.12578 0.31946 1.00000
  H3 H 0.67952 0.89614 0.67498 1.00000
  H4 H 0.96146 0.69352 0.65687 1.00000
  H5 H 0.32094 0.10274 0.67744 1.00000
  H6 H 0.19927 0.87664 0.31862 1.00000
  H7 H 0.72352 0.69926 0.34210 1.00000
  H8 H 0.27701 0.30112 0.34668 1.00000
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