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LiMg2H

Alexandria ALEX

Alex-ID: agm090783497 · Space group: C2/m (#12)

Basic Information

Formula
LiMg2H
Alex-ID
agm090783497
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.55
ų
Cell a
6.1981
Å
Cell b
6.1981
Å
Cell c
7.5389
Å
α angle
76.33
°
β angle
103.67
°
γ angle
151.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2H
Li
2.00 · 25.0%
Mg
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.0704
eV/atom
Corrected total energy
-17.2483
eV
Raw total energy
-17.2483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0737
eV
DOS at Fermi level
2.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_689_spg2

Decomposition

Mg LiH

Computed at

2025-05-28 06:10:26

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: agm090783497).

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 agm090783497
data_agm090783497
_cell_length_a     6.19808
_cell_length_b     6.19808
_cell_length_c     7.53892
_cell_angle_alpha  76.33037
_cell_angle_beta   103.66963
_cell_angle_gamma  151.14277
_cell_volume       135.55198
_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 0.86962 0.13038 0.47351 1.00000
  Li2 Li 0.13038 0.86962 0.52649 1.00000
  Mg1 Mg 0.53385 0.46615 0.82073 1.00000
  Mg2 Mg 0.46615 0.53385 0.17927 1.00000
  Mg3 Mg 0.79812 0.20188 0.85001 1.00000
  Mg4 Mg 0.20188 0.79812 0.14999 1.00000
  H1 H 0.00815 0.99185 0.65645 1.00000
  H2 H 0.99185 0.00815 0.34355 1.00000
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