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Li2AlVH8

Alexandria ALEX

Alex-ID: agm007259269 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2AlVH8
Alex-ID
agm007259269
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.03
ų
Cell a
5.4320
Å
Cell b
3.0690
Å
Cell c
6.1875
Å
α angle
119.50
°
β angle
89.78
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AlVH8
Li
2.00 · 16.7%
Al
1.00 · 8.3%
V
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.2003
eV/atom
Corrected total energy
-45.0127
eV
Raw total energy
-45.0127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
0.9680
Total magnetisation
1.0487
μB

Additional Information

Prototype ID

ABC2D8_1264_spg2

Decomposition

AlH9 Li3AlH6 AlH3 VH2

Computed at

2024-02-08 10:03:52

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: agm007259269).

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 agm007259269
data_agm007259269
_cell_length_a     5.43200
_cell_length_b     3.06900
_cell_length_c     6.18747
_cell_angle_alpha  119.49983
_cell_angle_beta   89.77982
_cell_angle_gamma  106.33648
_cell_volume       85.02550
_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 0.48892 0.98225 0.73947 1.00000
  Li2 Li 0.51108 0.01775 0.26053 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  H1 H 0.67614 0.80023 0.96235 1.00000
  H2 H 0.95859 0.29563 0.81507 1.00000
  H3 H 0.17187 0.56198 0.47616 1.00000
  H4 H 0.32386 0.19977 0.03765 1.00000
  H5 H 0.04141 0.70437 0.18493 1.00000
  H6 H 0.82813 0.43802 0.52384 1.00000
  H7 H 0.34254 0.24402 0.57341 1.00000
  H8 H 0.65746 0.75598 0.42659 1.00000
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