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LiMg5H6

Alexandria ALEX

Alex-ID: agm090727962 · Space group: C2/m (#12)

Basic Information

Formula
LiMg5H6
Alex-ID
agm090727962
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.23
ų
Cell a
7.4533
Å
Cell b
7.4533
Å
Cell c
5.3226
Å
α angle
72.05
°
β angle
107.95
°
γ angle
53.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg5H6
Li
1.00 · 8.3%
Mg
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2144
eV/atom
Formation energy
-0.0394
eV/atom
Corrected total energy
-29.7983
eV
Raw total energy
-29.7983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_1070_spg12

Decomposition

MgH2 Mg LiH

Computed at

2025-06-11 20:15:19

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: agm090727962).

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 agm090727962
data_agm090727962
_cell_length_a     7.45334
_cell_length_b     7.45334
_cell_length_c     5.32264
_cell_angle_alpha  72.04601
_cell_angle_beta   107.95399
_cell_angle_gamma  53.91863
_cell_volume       175.22808
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.12383 0.12383 0.00000 1.00000
  Mg2 Mg 0.87617 0.87617 0.00000 1.00000
  Mg3 Mg 0.76758 0.76758 0.50000 1.00000
  Mg4 Mg 0.23242 0.23242 0.50000 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.07164 0.70675 0.82537 1.00000
  H2 H 0.92836 0.29325 0.17463 1.00000
  H3 H 0.70675 0.07164 0.17463 1.00000
  H4 H 0.29325 0.92836 0.82537 1.00000
  H5 H 0.17205 0.82795 0.30471 1.00000
  H6 H 0.82795 0.17205 0.69529 1.00000
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