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LiMg2VH8

Alexandria ALEX

Alex-ID: agm007443973 · Space group: C2/m (#12)

Basic Information

Formula
LiMg2VH8
Alex-ID
agm007443973
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.57
ų
Cell a
5.1696
Å
Cell b
5.1790
Å
Cell c
4.8368
Å
α angle
88.48
°
β angle
62.46
°
γ angle
79.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2VH8
Li
1.00 · 8.3%
Mg
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-41.7940
eV
Raw total energy
-41.7940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
1.3952
Total magnetisation
1.7317
μB

Additional Information

Prototype ID

ABC2D8_498_spg2

Decomposition

MgH6 VH2 MgH2 LiH

Computed at

2024-02-09 10:07:55

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: agm007443973).

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 agm007443973
data_agm007443973
_cell_length_a     5.16964
_cell_length_b     5.17900
_cell_length_c     4.83676
_cell_angle_alpha  88.47646
_cell_angle_beta   62.46417
_cell_angle_gamma  79.29973
_cell_volume       112.57024
_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 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.37810 0.87668 0.31455 1.00000
  Mg2 Mg 0.62190 0.12332 0.68545 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75201 0.84341 0.34955 1.00000
  H2 H 0.20556 0.72216 0.11030 1.00000
  H3 H 0.75188 0.84122 0.90710 1.00000
  H4 H 0.24799 0.15659 0.65045 1.00000
  H5 H 0.24812 0.15878 0.09290 1.00000
  H6 H 0.79444 0.27784 0.88970 1.00000
  H7 H 0.78941 0.27689 0.30093 1.00000
  H8 H 0.21059 0.72311 0.69907 1.00000
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