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Mg(AlH2)4

Alexandria ALEX

Alex-ID: agm098302476 · Space group: C2/m (#12)

Basic Information

Formula
Mg(AlH2)4
Alex-ID
agm098302476
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.04
ų
Cell a
6.1206
Å
Cell b
5.5147
Å
Cell c
5.5489
Å
α angle
120.33
°
β angle
99.03
°
γ angle
98.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(AlH2)4
Mg
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3146
eV/atom
Formation energy
0.1770
eV/atom
Corrected total energy
-40.1942
eV
Raw total energy
-40.1942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1119
eV
DOS at Fermi level
2.9061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_924_spg12

Decomposition

AlH3 Al MgH2

Computed at

2025-04-29 18:27:37

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: agm098302476).

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 agm098302476
data_agm098302476
_cell_length_a     6.12060
_cell_length_b     5.51467
_cell_length_c     5.54887
_cell_angle_alpha  120.33006
_cell_angle_beta   99.03439
_cell_angle_gamma  98.32261
_cell_volume       154.03851
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.00000 0.50000 1.00000
  H1 H 0.56030 0.72177 0.26849 1.00000
  H2 H 0.18008 0.39909 0.73027 1.00000
  H3 H 0.18023 0.72760 0.39880 1.00000
  H4 H 0.55999 0.26093 0.71982 1.00000
  H5 H 0.44001 0.73907 0.28018 1.00000
  H6 H 0.81977 0.27240 0.60120 1.00000
  H7 H 0.81992 0.60091 0.26973 1.00000
  H8 H 0.43970 0.27823 0.73151 1.00000
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